4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C17H27N3O3S — CID 110812023

IUPAC4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(2)18-17(21)19-9-6-10-20(12-11-19)24(22,23)13-16-8-5-4-7-15(16)3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)
InChIKeyKAEJPEOCDOPPDB-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.95
Rot. Bonds4

About 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110812023) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110812023
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(2)18-17(21)19-9-6-10-20(12-11-19)24(22,23)13-16-8-5-4-7-15(16)3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)
InChIKeyKAEJPEOCDOPPDB-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
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
[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
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931
4-[(4-fluorophenyl)methylsulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811162
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
N-[(2S)-butan-2-yl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802448

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110812023) is 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1ccccc1CS(=O)(=O)N1CCCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is KAEJPEOCDOPPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)18-17(21)19-9-6-10-20(12-11-19)24(22,23)13-16-8-5-4-7-15(16)3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21).
What are the key properties of 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110812023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).