[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone

C23H34N4O4S — CID 24627712

IUPAC[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H34N4O4S/c28-22(24-15-17-26(18-16-24)23(29)25-11-4-3-5-12-25)20-9-8-10-21(19-20)32(30,31)27-13-6-1-2-7-14-27/h8-10,19H,1-7,11-18H2
InChIKeyBDWUCFJYWRUMLQ-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.62
Rot. Bonds3

About [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone

[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone (PubChem CID 24627712) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
PubChem CID24627712
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H34N4O4S/c28-22(24-15-17-26(18-16-24)23(29)25-11-4-3-5-12-25)20-9-8-10-21(19-20)32(30,31)27-13-6-1-2-7-14-27/h8-10,19H,1-7,11-18H2
InChIKeyBDWUCFJYWRUMLQ-UHFFFAOYSA-N
XLogP2.62
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922769
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone (CID 24627712) is [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The InChIKey is BDWUCFJYWRUMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c28-22(24-15-17-26(18-16-24)23(29)25-11-4-3-5-12-25)20-9-8-10-21(19-20)32(30,31)27-13-6-1-2-7-14-27/h8-10,19H,1-7,11-18H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone has a molecular weight of 462.62 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24627712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).