(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C32H32F4N4O5S2 — CID 135284338

IUPAC(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc3c(cc2F)[C@@H](N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccn2)CCO3)c(OC)c1
InChIInChI=1S/C32H32F4N4O5S2/c1-43-22-7-6-20(28(16-22)44-2)19-40(31-38-11-14-46-31)47(41,42)30-18-29-23(17-24(30)33)26(9-13-45-29)39-12-8-21(32(34,35)36)15-27(39)25-5-3-4-10-37-25/h3-7,10-11,14,16-18,21,26-27H,8-9,12-13,15,19H2,1-2H3/t21-,26+,27+/m1/s1
InChIKeyDBPSSPLTAXZKFS-AIGMYPEUSA-N
MW692.76 g/mol
LogP6.93
Rot. Bonds9

About (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135284338) has the molecular formula C32H32F4N4O5S2 and a molecular weight of 692.76 g/mol. Its IUPAC name is (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135284338
Molecular FormulaC32H32F4N4O5S2
Molecular Weight692.76 g/mol
Exact Mass692.18
IUPAC Name(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2cc3c(cc2F)[C@@H](N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccn2)CCO3)c(OC)c1
InChIInChI=1S/C32H32F4N4O5S2/c1-43-22-7-6-20(28(16-22)44-2)19-40(31-38-11-14-46-31)47(41,42)30-18-29-23(17-24(30)33)26(9-13-45-29)39-12-8-21(32(34,35)36)15-27(39)25-5-3-4-10-37-25/h3-7,10-11,14,16-18,21,26-27H,8-9,12-13,15,19H2,1-2H3/t21-,26+,27+/m1/s1
InChIKeyDBPSSPLTAXZKFS-AIGMYPEUSA-N
XLogP6.93
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135284338) is (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc3c(cc2F)[C@@H](N2CC[C@@H](C(F)(F)F)C[C@H]2c2ccccn2)CCO3)c(OC)c1.
What is the InChIKey of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DBPSSPLTAXZKFS-AIGMYPEUSA-N. The full InChI is InChI=1S/C32H32F4N4O5S2/c1-43-22-7-6-20(28(16-22)44-2)19-40(31-38-11-14-46-31)47(41,42)30-18-29-23(17-24(30)33)26(9-13-45-29)39-12-8-21(32(34,35)36)15-27(39)25-5-3-4-10-37-25/h3-7,10-11,14,16-18,21,26-27H,8-9,12-13,15,19H2,1-2H3/t21-,26+,27+/m1/s1.
What are the key properties of (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 692.76 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S,4R)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135284338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).