N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide

C18H29N3O3S — CID 110812024

IUPACN-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3S/c1-15-8-5-6-9-16(15)14-25(23,24)21-11-7-10-20(12-13-21)17(22)19-18(2,3)4/h5-6,8-9H,7,10-14H2,1-4H3,(H,19,22)
InChIKeyOZCGGEYKZRQGQT-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.34
Rot. Bonds3

About N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide (PubChem CID 110812024) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
PubChem CID110812024
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC NameN-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3S/c1-15-8-5-6-9-16(15)14-25(23,24)21-11-7-10-20(12-13-21)17(22)19-18(2,3)4/h5-6,8-9H,7,10-14H2,1-4H3,(H,19,22)
InChIKeyOZCGGEYKZRQGQT-UHFFFAOYSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide 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

4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110797601
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
CID 110811178
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110290772
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 110811982
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide (CID 110812024) is N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OZCGGEYKZRQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-15-8-5-6-9-16(15)14-25(23,24)21-11-7-10-20(12-13-21)17(22)19-18(2,3)4/h5-6,8-9H,7,10-14H2,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 367.52 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110812024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).