2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole

C20H19ClN2O3S — CID 118213680

IUPAC2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole
SMILESCCC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C)c1-c1ccc(NS(=O)O)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-3-17(24)20-18(13-6-10-16(11-7-13)23-27(25)26)12(2)19(22-20)14-4-8-15(21)9-5-14/h4-11,22-23H,3H2,1-2H3,(H,25,26)
InChIKeyJWLDSXAOCVENNY-UHFFFAOYSA-N
MW402.90 g/mol
LogP5.45
Rot. Bonds6

About 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole

2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole (PubChem CID 118213680) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole
PubChem CID118213680
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole
SMILESCCC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C)c1-c1ccc(NS(=O)O)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-3-17(24)20-18(13-6-10-16(11-7-13)23-27(25)26)12(2)19(22-20)14-4-8-15(21)9-5-14/h4-11,22-23H,3H2,1-2H3,(H,25,26)
InChIKeyJWLDSXAOCVENNY-UHFFFAOYSA-N
XLogP5.45
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.90
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole (CID 118213680) is 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole is CCC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C)c1-c1ccc(NS(=O)O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole?
The InChIKey is JWLDSXAOCVENNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-17(24)20-18(13-6-10-16(11-7-13)23-27(25)26)12(2)19(22-20)14-4-8-15(21)9-5-14/h4-11,22-23H,3H2,1-2H3,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole?
2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole has a molecular weight of 402.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole is sourced from PubChem (CID 118213680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).