N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide

C25H33N3O3S — CID 38987723

IUPACN-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-20-5-2-3-6-22(20)19-27-15-4-16-28(18-17-27)25(29)14-9-21-7-12-24(13-8-21)32(30,31)26-23-10-11-23/h2-3,5-8,12-13,23,26H,4,9-11,14-19H2,1H3
InChIKeyKUSODTJDLFWQQM-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.10
Rot. Bonds8

About N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide

N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 38987723) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID38987723
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C25H33N3O3S/c1-20-5-2-3-6-22(20)19-27-15-4-16-28(18-17-27)25(29)14-9-21-7-12-24(13-8-21)32(30,31)26-23-10-11-23/h2-3,5-8,12-13,23,26H,4,9-11,14-19H2,1H3
InChIKeyKUSODTJDLFWQQM-UHFFFAOYSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide with MolForge

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Related Compounds

N-cyclopropyl-4-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 92645794
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
N-cyclopropyl-4-[3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55959537
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108566573
4-chloro-N-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]benzenesulfonamide
CID 50823468
N-cyclopropyl-4-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 37435447
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 34739578
4-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 55901390
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide (CID 38987723) is N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide is Cc1ccccc1CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is KUSODTJDLFWQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-20-5-2-3-6-22(20)19-27-15-4-16-28(18-17-27)25(29)14-9-21-7-12-24(13-8-21)32(30,31)26-23-10-11-23/h2-3,5-8,12-13,23,26H,4,9-11,14-19H2,1H3.
What are the key properties of N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide?
N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 455.62 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 38987723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).