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

C27H29ClN2O5S — CID 54571220

IUPAC(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N[C@@H]1c2cc(C(=O)NCCc3ccccc3)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C27H29ClN2O5S/c1-17-8-7-11-21(28)24(17)36(33,34)30-23-20-16-19(12-13-22(20)35-27(2,3)25(23)31)26(32)29-15-14-18-9-5-4-6-10-18/h4-13,16,23,25,30-31H,14-15H2,1-3H3,(H,29,32)/t23-,25+/m1/s1
InChIKeyZXJPXPVYWVJCBR-NOZRDPDXSA-N
MW529.06 g/mol
LogP4.17
Rot. Bonds7

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

(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (PubChem CID 54571220) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
PubChem CID54571220
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
SMILESCc1cccc(Cl)c1S(=O)(=O)N[C@@H]1c2cc(C(=O)NCCc3ccccc3)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C27H29ClN2O5S/c1-17-8-7-11-21(28)24(17)36(33,34)30-23-20-16-19(12-13-22(20)35-27(2,3)25(23)31)26(32)29-15-14-18-9-5-4-6-10-18/h4-13,16,23,25,30-31H,14-15H2,1-3H3,(H,29,32)/t23-,25+/m1/s1
InChIKeyZXJPXPVYWVJCBR-NOZRDPDXSA-N
XLogP4.17
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54464697
(3S,4R)-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[(2,3,4-trichlorophenyl)sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 54357035
(3S,4R)-4-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 59033825
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556780
(3S,4R)-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54527994
3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-4-[[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]thiophen-2-yl]sulfonylamino]-3,4-dihydrochromene-6-carboxamide
CID 23556784
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
3-(2,6-dichlorophenyl)-N-(2-phenylethyl)benzamide
CID 86048215
3-N-(2-methylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055274
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide (CID 54571220) is (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is Cc1cccc(Cl)c1S(=O)(=O)N[C@@H]1c2cc(C(=O)NCCc3ccccc3)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
The InChIKey is ZXJPXPVYWVJCBR-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c1-17-8-7-11-21(28)24(17)36(33,34)30-23-20-16-19(12-13-22(20)35-27(2,3)25(23)31)26(32)29-15-14-18-9-5-4-6-10-18/h4-13,16,23,25,30-31H,14-15H2,1-3H3,(H,29,32)/t23-,25+/m1/s1.
What are the key properties of (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide?
(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide has a molecular weight of 529.06 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 54571220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).