N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C23H31N3O3S — CID 27125640

IUPACN-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-5-9-21(10-6-19)17-24(3)23(27)18-25-13-4-14-26(16-15-25)30(28,29)22-11-7-20(2)8-12-22/h5-12H,4,13-18H2,1-3H3
InChIKeyOYTCMVAYTZYSCS-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.66
Rot. Bonds6

About N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 27125640) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID27125640
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-5-9-21(10-6-19)17-24(3)23(27)18-25-13-4-14-26(16-15-25)30(28,29)22-11-7-20(2)8-12-22/h5-12H,4,13-18H2,1-3H3
InChIKeyOYTCMVAYTZYSCS-UHFFFAOYSA-N
XLogP2.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8743401
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8749292
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 43039440
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
N-cyclohexyl-N-cyclopropyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55680227
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 17423043
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 27125640) is N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is Cc1ccc(CN(C)C(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is OYTCMVAYTZYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-5-9-21(10-6-19)17-24(3)23(27)18-25-13-4-14-26(16-15-25)30(28,29)22-11-7-20(2)8-12-22/h5-12H,4,13-18H2,1-3H3.
What are the key properties of N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 27125640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).