(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone

C18H27N3O3S — CID 119302953

IUPAC(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1
InChIInChI=1S/C18H27N3O3S/c19-18(10-5-2-6-11-18)17(22)20-12-7-13-21(15-14-20)25(23,24)16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,10-15,19H2
InChIKeyJQOPBNRZSTUTDV-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.57
Rot. Bonds3

About (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone

(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119302953) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
PubChem CID119302953
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1
InChIInChI=1S/C18H27N3O3S/c19-18(10-5-2-6-11-18)17(22)20-12-7-13-21(15-14-20)25(23,24)16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,10-15,19H2
InChIKeyJQOPBNRZSTUTDV-UHFFFAOYSA-N
XLogP1.57
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-aminocyclohexyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119265360
(1-aminocyclopentyl)-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 119265347
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
(1-aminocyclohexyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119266651
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
(1-aminocyclopentyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119265567
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
(1-aminocyclopentyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119265754
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone (CID 119302953) is (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone is NC1(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)CCCCC1.
What is the InChIKey of (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JQOPBNRZSTUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c19-18(10-5-2-6-11-18)17(22)20-12-7-13-21(15-14-20)25(23,24)16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,10-15,19H2.
What are the key properties of (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone?
(1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 365.50 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119302953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).