4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide

C22H22ClN3O4S — CID 3898917

IUPAC4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22ClN3O4S/c1-3-12-25(31(29,30)20-10-11-21(23)22(14-20)26(27)28)16-19-9-6-13-24(19)15-18-8-5-4-7-17(18)2/h3-11,13-14H,1,12,15-16H2,2H3
InChIKeyCQUSXJKBPVSZHW-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.78
Rot. Bonds9

About 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide

4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 3898917) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID3898917
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22ClN3O4S/c1-3-12-25(31(29,30)20-10-11-21(23)22(14-20)26(27)28)16-19-9-6-13-24(19)15-18-8-5-4-7-17(18)2/h3-11,13-14H,1,12,15-16H2,2H3
InChIKeyCQUSXJKBPVSZHW-UHFFFAOYSA-N
XLogP4.78
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3350743
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide
CID 4263274
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 46123726
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
4-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzamide
CID 5135461
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide (CID 3898917) is 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1cccn1Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is CQUSXJKBPVSZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-3-12-25(31(29,30)20-10-11-21(23)22(14-20)26(27)28)16-19-9-6-13-24(19)15-18-8-5-4-7-17(18)2/h3-11,13-14H,1,12,15-16H2,2H3.
What are the key properties of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide?
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 459.96 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 3898917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).