N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide

C30H38BrN3O3S — CID 4212169

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38BrN3O3S/c1-3-19-33(38(36,37)29-17-11-24(2)12-18-29)23-30(35)34(27-8-5-4-6-9-27)22-28-10-7-20-32(28)21-25-13-15-26(31)16-14-25/h7,10-18,20,27H,3-6,8-9,19,21-23H2,1-2H3
InChIKeyZJUUYKNYLCUTSF-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.37
Rot. Bonds11

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide (PubChem CID 4212169) has the molecular formula C30H38BrN3O3S and a molecular weight of 600.62 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
PubChem CID4212169
Molecular FormulaC30H38BrN3O3S
Molecular Weight600.62 g/mol
Exact Mass599.18
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38BrN3O3S/c1-3-19-33(38(36,37)29-17-11-24(2)12-18-29)23-30(35)34(27-8-5-4-6-9-27)22-28-10-7-20-32(28)21-25-13-15-26(31)16-14-25/h7,10-18,20,27H,3-6,8-9,19,21-23H2,1-2H3
InChIKeyZJUUYKNYLCUTSF-UHFFFAOYSA-N
XLogP6.37
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propylpentanamide
CID 4267643
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 42763555
2-[(4-acetamidophenyl)sulfonyl-butylamino]-N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4034470
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyloctanamide
CID 42763553
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyldecanamide
CID 5181693
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-butan-2-ylbutanamide
CID 3981232
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-propan-2-ylamino]acetamide
CID 4013000
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopropanecarboxamide
CID 3665186
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-cyclohexylacetamide
CID 3498195
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 3276001

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide (CID 4212169) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
The InChIKey is ZJUUYKNYLCUTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O3S/c1-3-19-33(38(36,37)29-17-11-24(2)12-18-29)23-30(35)34(27-8-5-4-6-9-27)22-28-10-7-20-32(28)21-25-13-15-26(31)16-14-25/h7,10-18,20,27H,3-6,8-9,19,21-23H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide has a molecular weight of 600.62 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide is sourced from PubChem (CID 4212169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).