N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide

C32H40N4O4S — CID 42675571

IUPACN-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(C(=O)CC(C)C)CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C32H40N4O4S/c1-24(2)21-31(37)36-18-8-17-35(19-20-36)30-16-13-27(33-41(39,40)28-14-11-25(3)12-15-28)22-29(30)32(38)34(4)23-26-9-6-5-7-10-26/h5-7,9-16,22,24,33H,8,17-21,23H2,1-4H3
InChIKeyIYBBZCOTNIIMHG-UHFFFAOYSA-N
MW576.76 g/mol
LogP5.15
Rot. Bonds9

About N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide

N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 42675571) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID42675571
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC NameN-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(C(=O)CC(C)C)CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1
InChIInChI=1S/C32H40N4O4S/c1-24(2)21-31(37)36-18-8-17-35(19-20-36)30-16-13-27(33-41(39,40)28-14-11-25(3)12-15-28)22-29(30)32(38)34(4)23-26-9-6-5-7-10-26/h5-7,9-16,22,24,33H,8,17-21,23H2,1-4H3
InChIKeyIYBBZCOTNIIMHG-UHFFFAOYSA-N
XLogP5.15
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[benzyl(methyl)carbamoyl]-4-[(4-methylbenzoyl)amino]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83283626
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319
2-(4-benzylpiperidin-1-yl)-5-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)benzamide
CID 42751667
4-[2-[benzyl(methyl)carbamoyl]-4-(cyclopentanecarbonylamino)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42673345
N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
5-[(4-methylphenyl)sulfonylamino]-N,N-bis(2-methylpropyl)-2-piperazin-1-ylbenzamide
CID 46379578
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42675395
N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42822176
5-[(4-acetamidophenyl)sulfonylamino]-N-benzyl-2-pyrrolidin-1-ylbenzamide
CID 1054868

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide (CID 42675571) is N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCN(C(=O)CC(C)C)CC3)c(C(=O)N(C)Cc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is IYBBZCOTNIIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-24(2)21-31(37)36-18-8-17-35(19-20-36)30-16-13-27(33-41(39,40)28-14-11-25(3)12-15-28)22-29(30)32(38)34(4)23-26-9-6-5-7-10-26/h5-7,9-16,22,24,33H,8,17-21,23H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide?
N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 576.76 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 42675571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).