4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide

C27H33ClN4O5S2 — CID 155144006

IUPAC4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide
SMILESCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCS(N)(=O)=O)S(=O)(=O)c2cccc(Cl)c2C)c1
InChIInChI=1S/C27H33ClN4O5S2/c1-19-18-30-13-12-24(19)23-8-4-7-22(17-23)21(3)32(15-6-11-27(33)31-14-16-38(29,34)35)39(36,37)26-10-5-9-25(28)20(26)2/h4-5,7-10,12-13,17-18,21H,6,11,14-16H2,1-3H3,(H,31,33)(H2,29,34,35)
InChIKeyBMOCBBQRJZEZED-UHFFFAOYSA-N
MW593.17 g/mol
LogP3.96
Rot. Bonds12

About 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide

4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide (PubChem CID 155144006) has the molecular formula C27H33ClN4O5S2 and a molecular weight of 593.17 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide
PubChem CID155144006
Molecular FormulaC27H33ClN4O5S2
Molecular Weight593.17 g/mol
Exact Mass592.16
IUPAC Name4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide
SMILESCc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCS(N)(=O)=O)S(=O)(=O)c2cccc(Cl)c2C)c1
InChIInChI=1S/C27H33ClN4O5S2/c1-19-18-30-13-12-24(19)23-8-4-7-22(17-23)21(3)32(15-6-11-27(33)31-14-16-38(29,34)35)39(36,37)26-10-5-9-25(28)20(26)2/h4-5,7-10,12-13,17-18,21H,6,11,14-16H2,1-3H3,(H,31,33)(H2,29,34,35)
InChIKeyBMOCBBQRJZEZED-UHFFFAOYSA-N
XLogP3.96
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide (CID 155144006) is 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide is Cc1cnccc1-c1cccc(C(C)N(CCCC(=O)NCCS(N)(=O)=O)S(=O)(=O)c2cccc(Cl)c2C)c1.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide?
The InChIKey is BMOCBBQRJZEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5S2/c1-19-18-30-13-12-24(19)23-8-4-7-22(17-23)21(3)32(15-6-11-27(33)31-14-16-38(29,34)35)39(36,37)26-10-5-9-25(28)20(26)2/h4-5,7-10,12-13,17-18,21H,6,11,14-16H2,1-3H3,(H,31,33)(H2,29,34,35).
What are the key properties of 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide?
4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide has a molecular weight of 593.17 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)sulfonyl-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]-N-(2-sulfamoylethyl)butanamide is sourced from PubChem (CID 155144006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).