3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid

C20H19ClN2O4S — CID 14347851

IUPAC3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc2c3c(cccc31)CC(NS(=O)(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C20H19ClN2O4S/c21-15-4-2-5-17(11-15)28(26,27)22-16-9-13-3-1-6-18-20(13)14(10-16)12-23(18)8-7-19(24)25/h1-6,11-12,16,22H,7-10H2,(H,24,25)
InChIKeyGYFNSLNHOGKPEG-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid

3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid (PubChem CID 14347851) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid
PubChem CID14347851
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc2c3c(cccc31)CC(NS(=O)(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C20H19ClN2O4S/c21-15-4-2-5-17(11-15)28(26,27)22-16-9-13-3-1-6-18-20(13)14(10-16)12-23(18)8-7-19(24)25/h1-6,11-12,16,22H,7-10H2,(H,24,25)
InChIKeyGYFNSLNHOGKPEG-UHFFFAOYSA-N
XLogP3.22
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2,3-dihydro-1H-inden-2-yl)benzenesulfonamide
CID 2823472
5-[3-[(3-chlorophenyl)sulfonylamino]pyrrolidin-1-yl]pentanoic acid
CID 139613509
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
3-chloro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685888
7-[(3-chlorophenyl)sulfonylamino]-3-fluoro-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56933017
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365
N-(3-chlorophenyl)sulfonyl-3-indol-1-ylpropanamide
CID 86997837
3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
CID 14883964
3-[[3-(cyclopentylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119191474
3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019548
(3S,5S)-5-[(3-chlorophenyl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 91046890

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid (CID 14347851) is 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid is O=C(O)CCn1cc2c3c(cccc31)CC(NS(=O)(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid?
The InChIKey is GYFNSLNHOGKPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-15-4-2-5-17(11-15)28(26,27)22-16-9-13-3-1-6-18-20(13)14(10-16)12-23(18)8-7-19(24)25/h1-6,11-12,16,22H,7-10H2,(H,24,25).
What are the key properties of 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid?
3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid has a molecular weight of 418.90 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)sulfonylamino]-4,5-dihydro-3H-benzo[cd]indol-1-yl]propanoic acid is sourced from PubChem (CID 14347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).