(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

C27H29ClN2O6S — CID 54349489

IUPAC(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(OC)c(Cl)c4)ccc3OC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-5-16-6-10-19(11-7-16)37(33,34)30-24-20-14-17(8-12-22(20)36-27(2,3)25(24)31)26(32)29-18-9-13-23(35-4)21(28)15-18/h6-15,24-25,30-31H,5H2,1-4H3,(H,29,32)/t24-,25+/m1/s1
InChIKeyUESOMMKPXYZCBI-RPBOFIJWSA-N
MW545.06 g/mol
LogP4.71
Rot. Bonds7

About (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 54349489) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
PubChem CID54349489
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC Name(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(OC)c(Cl)c4)ccc3OC(C)(C)[C@H]2O)cc1
InChIInChI=1S/C27H29ClN2O6S/c1-5-16-6-10-19(11-7-16)37(33,34)30-24-20-14-17(8-12-22(20)36-27(2,3)25(24)31)26(32)29-18-9-13-23(35-4)21(28)15-18/h6-15,24-25,30-31H,5H2,1-4H3,(H,29,32)/t24-,25+/m1/s1
InChIKeyUESOMMKPXYZCBI-RPBOFIJWSA-N
XLogP4.71
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-ethylbenzamide
CID 2540642
(3S,4R)-N-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydro-1H-quinoline-6-carboxamide
CID 54529349
N-(3-chloro-4-methoxyphenyl)-4-(dimethylsulfamoyl)benzamide
CID 2464580
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
4-(benzenesulfonamido)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 2982933
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
5-(3-chloro-4-methoxyanilino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109243447
N-(3-chloro-4-methoxyphenyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 45374065
N-(3-chloro-4-methoxyphenyl)-4-[1-(4-ethylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 2968265
methyl 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 26487204
(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydropyrano[2,3-b]pyridine-6-carboxamide;molecular hydrogen
CID 161254931

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (CID 54349489) is (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)Nc4ccc(OC)c(Cl)c4)ccc3OC(C)(C)[C@H]2O)cc1.
What is the InChIKey of (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The InChIKey is UESOMMKPXYZCBI-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-5-16-6-10-19(11-7-16)37(33,34)30-24-20-14-17(8-12-22(20)36-27(2,3)25(24)31)26(32)29-18-9-13-23(35-4)21(28)15-18/h6-15,24-25,30-31H,5H2,1-4H3,(H,29,32)/t24-,25+/m1/s1.
What are the key properties of (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 545.06 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54349489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).