2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

C32H41FN4O4S — CID 4034470

IUPAC2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H41FN4O4S/c1-3-4-21-36(42(40,41)31-18-16-28(17-19-31)34-25(2)38)24-32(39)37(29-9-6-5-7-10-29)23-30-11-8-20-35(30)22-26-12-14-27(33)15-13-26/h8,11-20,29H,3-7,9-10,21-24H2,1-2H3,(H,34,38)
InChIKeySGIWLQYXVKGIDV-UHFFFAOYSA-N
MW596.77 g/mol
LogP5.79
Rot. Bonds13

About 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 4034470) has the molecular formula C32H41FN4O4S and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
PubChem CID4034470
Molecular FormulaC32H41FN4O4S
Molecular Weight596.77 g/mol
Exact Mass596.28
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H41FN4O4S/c1-3-4-21-36(42(40,41)31-18-16-28(17-19-31)34-25(2)38)24-32(39)37(29-9-6-5-7-10-29)23-30-11-8-20-35(30)22-26-12-14-27(33)15-13-26/h8,11-20,29H,3-7,9-10,21-24H2,1-2H3,(H,34,38)
InChIKeySGIWLQYXVKGIDV-UHFFFAOYSA-N
XLogP5.79
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 4212169
2-[acetyl(pentyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 5001570
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylphenyl)urea
CID 42762814
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4685996
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 5023389
3-(4-chlorophenyl)-1-cyclohexyl-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4213584
4-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5258437
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 3676757
2-[acetyl(2-methylpropyl)amino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3328550
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
CID 3929682
N-[4-[cyclohexyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 9356254

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide (CID 4034470) is 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)C1CCCCC1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
The InChIKey is SGIWLQYXVKGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O4S/c1-3-4-21-36(42(40,41)31-18-16-28(17-19-31)34-25(2)38)24-32(39)37(29-9-6-5-7-10-29)23-30-11-8-20-35(30)22-26-12-14-27(33)15-13-26/h8,11-20,29H,3-7,9-10,21-24H2,1-2H3,(H,34,38).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide?
2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 596.77 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 4034470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).