2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

C69H76Cl2F6N10O10S2 — CID 157110044

IUPAC2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1.CCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1
InChIInChI=1S/C35H39ClF3N5O5S.C34H37ClF3N5O5S/c1-5-43(6-2)28-19-24(23-8-7-9-26(18-23)35(37,38)39)11-13-29(28)49-33-15-14-31(34(36)42-33)50(45,46)44(32-16-17-40-22-41-32)21-25-10-12-27(47-3)20-30(25)48-4;1-5-42(2)27-18-23(22-7-6-8-25(17-22)34(36,37)38)10-12-28(27)48-32-14-13-30(33(35)41-32)49(44,45)43(31-15-16-39-21-40-31)20-24-9-11-26(46-3)19-29(24)47-4/h7-10,12,14-18,20,22,24,28-29H,5-6,11,13,19,21H2,1-4H3;6-9,11,13-17,19,21,23,27-28H,5,10,12,18,20H2,1-4H3/t24-,28-,29-;23-,27-,28-/m00/s1
InChIKeyAGSYAQQEORKTNX-HQVLAROKSA-N
MW1454.45 g/mol
LogP14.37
Rot. Bonds25

About 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 157110044) has the molecular formula C69H76Cl2F6N10O10S2 and a molecular weight of 1454.45 g/mol. Its IUPAC name is 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID157110044
Molecular FormulaC69H76Cl2F6N10O10S2
Molecular Weight1454.45 g/mol
Exact Mass1452.45
IUPAC Name2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1.CCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1
InChIInChI=1S/C35H39ClF3N5O5S.C34H37ClF3N5O5S/c1-5-43(6-2)28-19-24(23-8-7-9-26(18-23)35(37,38)39)11-13-29(28)49-33-15-14-31(34(36)42-33)50(45,46)44(32-16-17-40-22-41-32)21-25-10-12-27(47-3)20-30(25)48-4;1-5-42(2)27-18-23(22-7-6-8-25(17-22)34(36,37)38)10-12-28(27)48-32-14-13-30(33(35)41-32)49(44,45)43(31-15-16-39-21-40-31)20-24-9-11-26(46-3)19-29(24)47-4/h7-10,12,14-18,20,22,24,28-29H,5-6,11,13,19,21H2,1-4H3;6-9,11,13-17,19,21,23,27-28H,5,10,12,18,20H2,1-4H3/t24-,28-,29-;23-,27-,28-/m00/s1
InChIKeyAGSYAQQEORKTNX-HQVLAROKSA-N
XLogP14.37
TPSA213.96 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.45
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 157110044) is 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is CCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1.CCN(CC)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)c(Cl)n1.
What is the InChIKey of 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is AGSYAQQEORKTNX-HQVLAROKSA-N. The full InChI is InChI=1S/C35H39ClF3N5O5S.C34H37ClF3N5O5S/c1-5-43(6-2)28-19-24(23-8-7-9-26(18-23)35(37,38)39)11-13-29(28)49-33-15-14-31(34(36)42-33)50(45,46)44(32-16-17-40-22-41-32)21-25-10-12-27(47-3)20-30(25)48-4;1-5-42(2)27-18-23(22-7-6-8-25(17-22)34(36,37)38)10-12-28(27)48-32-14-13-30(33(35)41-32)49(44,45)43(31-15-16-39-21-40-31)20-24-9-11-26(46-3)19-29(24)47-4/h7-10,12,14-18,20,22,24,28-29H,5-6,11,13,19,21H2,1-4H3;6-9,11,13-17,19,21,23,27-28H,5,10,12,18,20H2,1-4H3/t24-,28-,29-;23-,27-,28-/m00/s1.
What are the key properties of 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 1454.45 g/mol, XLogP of 14.37, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1S,2S,4S)-2-(diethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-[(2,4-dimethoxyphenyl)methyl]-N-pyrimidin-4-ylpyridine-3-sulfonamide;2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-[(1S,2S,4S)-2-[ethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 157110044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).