4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

C15H23N3O3S — CID 110811945

IUPAC4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H23N3O3S/c1-13(2)16-15(19)17-9-6-10-18(12-11-17)22(20,21)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,16,19)
InChIKeyTUYNGJNLDKZHNI-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.50
Rot. Bonds3

About 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 110811945) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID110811945
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H23N3O3S/c1-13(2)16-15(19)17-9-6-10-18(12-11-17)22(20,21)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,16,19)
InChIKeyTUYNGJNLDKZHNI-UHFFFAOYSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
4-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]piperazine-1-carboxamide
CID 41355719
4-(4-chlorophenyl)sulfonyl-N-(1-phenylethyl)piperazine-1-carboxamide
CID 46673692
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
N-propan-2-yl-4-(4-propoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811255
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 110811945) is 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(C)NC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is TUYNGJNLDKZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-13(2)16-15(19)17-9-6-10-18(12-11-17)22(20,21)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,16,19).
What are the key properties of 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 325.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).