benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate

C17H26N2O4S — CID 110799289

IUPACbenzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-3-14-24(21,22)19-11-7-10-18(12-13-19)17(20)23-15-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15H2,1H3
InChIKeyFVIQLCQOPABLPC-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.46
Rot. Bonds6

About benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799289) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799289
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Namebenzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-2-3-14-24(21,22)19-11-7-10-18(12-13-19)17(20)23-15-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15H2,1H3
InChIKeyFVIQLCQOPABLPC-UHFFFAOYSA-N
XLogP2.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(4-methoxyphenyl)ethanone
CID 110359182
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799183
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110799511
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556

Frequently Asked Questions

What is the IUPAC name of benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate (CID 110799289) is benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate is CCCCS(=O)(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is FVIQLCQOPABLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-2-3-14-24(21,22)19-11-7-10-18(12-13-19)17(20)23-15-16-8-5-4-6-9-16/h4-6,8-9H,2-3,7,10-15H2,1H3.
What are the key properties of benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).