2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid

C23H18ClN3O6S — CID 91236954

IUPAC2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid
SMILESO=NCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyCMXRZAGTSRZUJQ-UHFFFAOYSA-N
MW499.93 g/mol
LogP4.31
Rot. Bonds7

About 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid

2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid (PubChem CID 91236954) has the molecular formula C23H18ClN3O6S and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid.

Molecular Properties

Compound Name2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid
PubChem CID91236954
Molecular FormulaC23H18ClN3O6S
Molecular Weight499.93 g/mol
Exact Mass499.06
IUPAC Name2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid
SMILESO=NCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1
InChIInChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30)
InChIKeyCMXRZAGTSRZUJQ-UHFFFAOYSA-N
XLogP4.31
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid with MolForge

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Related Compounds

2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-[(Z)-hydroxyiminomethyl]benzoic acid
CID 131738048
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-formylbenzoic acid
CID 87979138
N-(3-chlorophenyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 7900124
3-(2,3-dihydroindol-1-ylsulfonyl)-N-phenylbenzamide
CID 2704832
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
5-butanoyl-2-[[4-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]benzoic acid
CID 10256346
1-(4-chlorophenyl)sulfonyl-N-[4-(cyanomethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 100801370
1-(4-chlorophenyl)sulfonyl-N-(2-phenylsulfanylphenyl)-2,3-dihydroindole-5-carboxamide
CID 100765733
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(N-propan-2-ylanilino)phenyl]benzamide
CID 2509035
N-(5-chloro-2-phenoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 100766221
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylphenyl)benzamide
CID 7947076
N-(2-benzamidoethyl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 55549519

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid?
The IUPAC name of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid (CID 91236954) is 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid.
What is the SMILES notation for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid?
The canonical SMILES for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid is O=NCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid?
The InChIKey is CMXRZAGTSRZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O6S/c24-17-5-7-21-15(11-17)8-9-27(21)34(32,33)18-3-1-2-16(12-18)22(28)26-20-6-4-14(13-25-31)10-19(20)23(29)30/h1-7,10-12H,8-9,13H2,(H,26,28)(H,29,30).
What are the key properties of 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid?
2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid has a molecular weight of 499.93 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]benzoyl]amino]-5-(nitrosomethyl)benzoic acid is sourced from PubChem (CID 91236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).