[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone

C21H27N3O3S — CID 30102573

IUPAC[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(20-10-9-18-7-3-4-8-19(18)17-20)22-13-15-24(16-14-22)28(26,27)23-11-5-1-2-6-12-23/h3-4,7-10,17H,1-2,5-6,11-16H2
InChIKeyRINFAQFKPHILNF-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.72
Rot. Bonds3

About [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 30102573) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
PubChem CID30102573
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(20-10-9-18-7-3-4-8-19(18)17-20)22-13-15-24(16-14-22)28(26,27)23-11-5-1-2-6-12-23/h3-4,7-10,17H,1-2,5-6,11-16H2
InChIKeyRINFAQFKPHILNF-UHFFFAOYSA-N
XLogP2.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-2-yl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 10573019
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
cyclopropyl-[4-(naphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 9389888
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-phenylmethanone;oxalic acid
CID 163326596
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 38604389
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
furan-2-yl-(4-piperidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 5298740
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
[4-(4-hydroxyphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2120761
[4-(fluoromethyl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 155977046

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone (CID 30102573) is [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is RINFAQFKPHILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-21(20-10-9-18-7-3-4-8-19(18)17-20)22-13-15-24(16-14-22)28(26,27)23-11-5-1-2-6-12-23/h3-4,7-10,17H,1-2,5-6,11-16H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone?
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 401.53 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)piperazin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 30102573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).