(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide

C25H24ClNO4S — CID 124943947

IUPAC(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CC[C@@](C)(Cc1ccccc1)O2
InChIInChI=1S/C25H24ClNO4S/c1-17-21(26)9-6-10-23(17)32(29,30)27-24(28)20-11-12-22-19(15-20)13-14-25(2,31-22)16-18-7-4-3-5-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)/t25-/m0/s1
InChIKeyBGHSCEBUIGIWTP-VWLOTQADSA-N
MW469.99 g/mol
LogP5.09
Rot. Bonds5

About (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide

(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 124943947) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
PubChem CID124943947
Molecular FormulaC25H24ClNO4S
Molecular Weight469.99 g/mol
Exact Mass469.11
IUPAC Name(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CC[C@@](C)(Cc1ccccc1)O2
InChIInChI=1S/C25H24ClNO4S/c1-17-21(26)9-6-10-23(17)32(29,30)27-24(28)20-11-12-22-19(15-20)13-14-25(2,31-22)16-18-7-4-3-5-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)/t25-/m0/s1
InChIKeyBGHSCEBUIGIWTP-VWLOTQADSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide
CID 124943946
2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
CID 132767641
2-[(4-chlorophenyl)methyl]-2-methyl-N-(3-nitrophenyl)sulfonyl-3H-1-benzofuran-5-carboxamide
CID 132768281
N-(4-butylphenyl)sulfonyl-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxamide
CID 132780484
N-(3-chloro-2-methylphenyl)sulfonyl-3-pyrrolidin-1-ylbenzamide
CID 155988731
N-(3-chloro-2-methylphenyl)sulfonyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110166697
N-(3-chloro-2-methylphenyl)sulfonyl-3-(pyrazol-1-ylmethyl)benzamide
CID 110166691
N-(3-chloro-2-methylphenyl)sulfonyl-4-methyl-3-pyrrol-1-ylbenzamide
CID 110166689
N-benzyl-4-(3-chloro-2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50842437
benzyl 6-[[3-[(3-chloro-2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1,4-oxazepane-4-carboxylate
CID 110165956
2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
CID 132780739
2-[(3-fluorophenyl)methyl-[2-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
CID 132773935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide (CID 124943947) is (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)NC(=O)c1ccc2c(c1)CC[C@@](C)(Cc1ccccc1)O2.
What is the InChIKey of (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide?
The InChIKey is BGHSCEBUIGIWTP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24ClNO4S/c1-17-21(26)9-6-10-23(17)32(29,30)27-24(28)20-11-12-22-19(15-20)13-14-25(2,31-22)16-18-7-4-3-5-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)/t25-/m0/s1.
What are the key properties of (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide?
(2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-(3-chloro-2-methylphenyl)sulfonyl-2-methyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 124943947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).