(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone

C19H30N2O3S — CID 134713853

IUPAC(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCCN(CCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-3-4-6-17-7-9-18(10-8-17)19(22)21-12-5-11-20(13-14-21)15-16-25(2,23)24/h7-10H,3-6,11-16H2,1-2H3
InChIKeyOPEJHEPZWVIZBU-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.22
Rot. Bonds7

About (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone

(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134713853) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
PubChem CID134713853
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCCc1ccc(C(=O)N2CCCN(CCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-3-4-6-17-7-9-18(10-8-17)19(22)21-12-5-11-20(13-14-21)15-16-25(2,23)24/h7-10H,3-6,11-16H2,1-2H3
InChIKeyOPEJHEPZWVIZBU-UHFFFAOYSA-N
XLogP2.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 112790428
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56544785
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
(4-butylphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249343
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone (CID 134713853) is (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone is CCCCc1ccc(C(=O)N2CCCN(CCS(C)(=O)=O)CC2)cc1.
What is the InChIKey of (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OPEJHEPZWVIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-3-4-6-17-7-9-18(10-8-17)19(22)21-12-5-11-20(13-14-21)15-16-25(2,23)24/h7-10H,3-6,11-16H2,1-2H3.
What are the key properties of (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.53 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134713853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).