2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C21H27ClN4O5S — CID 3350743

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27ClN4O5S/c1-5-10-25(32(30,31)18-8-9-19(22)20(12-18)26(28)29)15-21(27)24(13-16(2)3)14-17-7-6-11-23(17)4/h5-9,11-12,16H,1,10,13-15H2,2-4H3
InChIKeyDQXQXOHFOWKOGA-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.45
Rot. Bonds11

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3350743) has the molecular formula C21H27ClN4O5S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3350743
Molecular FormulaC21H27ClN4O5S
Molecular Weight482.99 g/mol
Exact Mass482.14
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27ClN4O5S/c1-5-10-25(32(30,31)18-8-9-19(22)20(12-18)26(28)29)15-21(27)24(13-16(2)3)14-17-7-6-11-23(17)4/h5-9,11-12,16H,1,10,13-15H2,2-4H3
InChIKeyDQXQXOHFOWKOGA-UHFFFAOYSA-N
XLogP3.45
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 3898917
N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide
CID 4263274
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
2-[(2,6-dimethylphenyl)carbamoyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4214323
2-[benzenesulfonyl-[(2S)-butan-2-yl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 7327640
2-[benzenesulfonyl(butan-2-yl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3941697
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
2-[butan-2-yl-(4-tert-butylphenyl)sulfonylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4011408
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 3885493
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-chloro-3-nitro-N-prop-2-enylbenzamide
CID 46123726

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3350743) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1cccn1C)CC(C)C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is DQXQXOHFOWKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S/c1-5-10-25(32(30,31)18-8-9-19(22)20(12-18)26(28)29)15-21(27)24(13-16(2)3)14-17-7-6-11-23(17)4/h5-9,11-12,16H,1,10,13-15H2,2-4H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 482.99 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3350743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).