N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide

C30H37ClN4O5S — CID 4263274

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide
SMILESCC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C30H37ClN4O5S/c1-23(2)19-33(41(39,40)27-15-16-28(31)29(18-27)35(37)38)22-30(36)34(25-12-7-4-8-13-25)21-26-14-9-17-32(26)20-24-10-5-3-6-11-24/h3,5-6,9-11,14-18,23,25H,4,7-8,12-13,19-22H2,1-2H3
InChIKeySEOCXIPHCPKZNE-UHFFFAOYSA-N
MW601.17 g/mol
LogP6.11
Rot. Bonds12

About N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide

N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide (PubChem CID 4263274) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide
PubChem CID4263274
Molecular FormulaC30H37ClN4O5S
Molecular Weight601.17 g/mol
Exact Mass600.22
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide
SMILESCC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C30H37ClN4O5S/c1-23(2)19-33(41(39,40)27-15-16-28(31)29(18-27)35(37)38)22-30(36)34(25-12-7-4-8-13-25)21-26-14-9-17-32(26)20-24-10-5-3-6-11-24/h3,5-6,9-11,14-18,23,25H,4,7-8,12-13,19-22H2,1-2H3
InChIKeySEOCXIPHCPKZNE-UHFFFAOYSA-N
XLogP6.11
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 42664192
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 3498195
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 42664191
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 4212169
2-[(4-chloro-3-nitrophenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3350743
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42664218
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-cyclohexyl-3,3-dimethylbutanamide
CID 3993753
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 42664217
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 42771199
N-butan-2-yl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3605647

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide (CID 4263274) is N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide is CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide?
The InChIKey is SEOCXIPHCPKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-23(2)19-33(41(39,40)27-15-16-28(31)29(18-27)35(37)38)22-30(36)34(25-12-7-4-8-13-25)21-26-14-9-17-32(26)20-24-10-5-3-6-11-24/h3,5-6,9-11,14-18,23,25H,4,7-8,12-13,19-22H2,1-2H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide?
N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide has a molecular weight of 601.17 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]-N-cyclohexylacetamide is sourced from PubChem (CID 4263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).