(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C21H16ClNO4S — CID 69208495

IUPAC(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16ClNO4S/c22-17-6-3-5-15(12-17)14-8-10-18(11-9-14)28(26,27)23-19-7-2-1-4-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeyIYBSRASOBFGOSD-FQEVSTJZSA-N
MW413.88 g/mol
LogP4.21
Rot. Bonds4

About (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 69208495) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID69208495
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H16ClNO4S/c22-17-6-3-5-15(12-17)14-8-10-18(11-9-14)28(26,27)23-19-7-2-1-4-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeyIYBSRASOBFGOSD-FQEVSTJZSA-N
XLogP4.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbanide;[1-(4-phenylphenyl)sulfonyl-2,3-dihydroindole-2-carbonyl]azanide;yttrium
CID 59725843
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(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
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(2S)-1-naphthalen-2-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
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(2R)-1-(4-acetamidophenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 70189180
(2S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845806
1-methylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 3486672
(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid
CID 66845811
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
4-[2-[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]ethyl]benzoic acid
CID 69213495
methyl 1-(3,4-dichlorophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 66755963
4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 69213586

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 69208495) is (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is IYBSRASOBFGOSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c22-17-6-3-5-15(12-17)14-8-10-18(11-9-14)28(26,27)23-19-7-2-1-4-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 413.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69208495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).