2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid

C18H17ClN2O7S2 — CID 174739753

IUPAC2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)Oc2ccccc2Cl)c2cc(NCS(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C18H17ClN2O7S2/c1-11-18(30(26,27)28-16-5-3-2-4-14(16)19)13-8-12(20-10-29(24)25)6-7-15(13)21(11)9-17(22)23/h2-8,20H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyVSNBQVZQGMTKPB-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.05
Rot. Bonds8

About 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid

2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid (PubChem CID 174739753) has the molecular formula C18H17ClN2O7S2 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
PubChem CID174739753
Molecular FormulaC18H17ClN2O7S2
Molecular Weight472.93 g/mol
Exact Mass472.02
IUPAC Name2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid
SMILESCc1c(S(=O)(=O)Oc2ccccc2Cl)c2cc(NCS(=O)O)ccc2n1CC(=O)O
InChIInChI=1S/C18H17ClN2O7S2/c1-11-18(30(26,27)28-16-5-3-2-4-14(16)19)13-8-12(20-10-29(24)25)6-7-15(13)21(11)9-17(22)23/h2-8,20H,9-10H2,1H3,(H,22,23)(H,24,25)
InChIKeyVSNBQVZQGMTKPB-UHFFFAOYSA-N
XLogP3.05
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-[3-(4-chlorophenyl)sulfonyl-2,5-dimethylindol-1-yl]acetic acid
CID 10407275
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544
2-[5-fluoro-2-methyl-3-(pyridin-3-ylsulfamoyl)indol-1-yl]acetic acid
CID 11314477
2-[5-chloro-2-methyl-3-[naphthalen-1-yl(sulfino)amino]indol-1-yl]acetic acid
CID 69399453
(2-chlorophenyl) benzenesulfonate
CID 21122233
2-(3-bromo-2-methylindol-1-yl)-1-(2-chlorophenyl)ethanone
CID 63568306
2-[3-[3-[2-(aminomethyl)phenyl]prop-2-enylsulfonyl]-2,5-dimethylindol-1-yl]acetic acid
CID 175234917
N-(2-methoxyphenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 9100423
1-(carboxymethyl)-3-(4-chlorophenyl)-2-methylindole-5-carboxylic acid
CID 174484175
2-(4-amino-5-chloro-2-methylindol-1-yl)acetic acid
CID 174486241

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid (CID 174739753) is 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid is Cc1c(S(=O)(=O)Oc2ccccc2Cl)c2cc(NCS(=O)O)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid?
The InChIKey is VSNBQVZQGMTKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7S2/c1-11-18(30(26,27)28-16-5-3-2-4-14(16)19)13-8-12(20-10-29(24)25)6-7-15(13)21(11)9-17(22)23/h2-8,20H,9-10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid?
2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid has a molecular weight of 472.93 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)sulfonyl-2-methyl-5-(sulfinomethylamino)indol-1-yl]acetic acid is sourced from PubChem (CID 174739753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).