[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone

C24H31N3O3S — CID 28590325

IUPAC[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20-11-12-22(31(29,30)27-13-7-2-3-8-14-27)19-23(20)24(28)26-17-15-25(16-18-26)21-9-5-4-6-10-21/h4-6,9-12,19H,2-3,7-8,13-18H2,1H3
InChIKeyUKFUURLSPWPFJB-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.52
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone

[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 28590325) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID28590325
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20-11-12-22(31(29,30)27-13-7-2-3-8-14-27)19-23(20)24(28)26-17-15-25(16-18-26)21-9-5-4-6-10-21/h4-6,9-12,19H,2-3,7-8,13-18H2,1H3
InChIKeyUKFUURLSPWPFJB-UHFFFAOYSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 1216990
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 26590808

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone (CID 28590325) is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is UKFUURLSPWPFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-20-11-12-22(31(29,30)27-13-7-2-3-8-14-27)19-23(20)24(28)26-17-15-25(16-18-26)21-9-5-4-6-10-21/h4-6,9-12,19H,2-3,7-8,13-18H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 441.60 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 28590325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).