1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one

C23H35N3O4S — CID 55922769

IUPAC1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H35N3O4S/c1-19(2)10-11-22(27)24-14-16-25(17-15-24)23(28)20-8-7-9-21(18-20)31(29,30)26-12-5-3-4-6-13-26/h7-9,18-19H,3-6,10-17H2,1-2H3
InChIKeyLWKVKVFCNZTVAB-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one

1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55922769) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55922769
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C23H35N3O4S/c1-19(2)10-11-22(27)24-14-16-25(17-15-24)23(28)20-8-7-9-21(18-20)31(29,30)26-12-5-3-4-6-13-26/h7-9,18-19H,3-6,10-17H2,1-2H3
InChIKeyLWKVKVFCNZTVAB-UHFFFAOYSA-N
XLogP2.97
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
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
[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119595891
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one (CID 55922769) is 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is LWKVKVFCNZTVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-19(2)10-11-22(27)24-14-16-25(17-15-24)23(28)20-8-7-9-21(18-20)31(29,30)26-12-5-3-4-6-13-26/h7-9,18-19H,3-6,10-17H2,1-2H3.
What are the key properties of 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one?
1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 449.62 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55922769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).