4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide

C21H34N4O5S2 — CID 24584449

IUPAC4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C21H34N4O5S2/c1-3-23(4-2)32(29,30)25-16-14-22(15-17-25)21(26)19-10-9-11-20(18-19)31(27,28)24-12-7-5-6-8-13-24/h9-11,18H,3-8,12-17H2,1-2H3
InChIKeyPMFOJQCQZWQBPY-UHFFFAOYSA-N
MW486.66 g/mol
LogP1.60
Rot. Bonds7

About 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide

4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 24584449) has the molecular formula C21H34N4O5S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
PubChem CID24584449
Molecular FormulaC21H34N4O5S2
Molecular Weight486.66 g/mol
Exact Mass486.20
IUPAC Name4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1
InChIInChI=1S/C21H34N4O5S2/c1-3-23(4-2)32(29,30)25-16-14-22(15-17-25)21(26)19-10-9-11-20(18-19)31(27,28)24-12-7-5-6-8-13-24/h9-11,18H,3-8,12-17H2,1-2H3
InChIKeyPMFOJQCQZWQBPY-UHFFFAOYSA-N
XLogP1.60
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439
1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922769
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119647438
[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
N,N-diethyl-3,5-dimethyl-1-(3-piperidin-1-ylsulfonylbenzoyl)pyrazole-4-sulfonamide
CID 22579037
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide (CID 24584449) is 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)CC1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is PMFOJQCQZWQBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5S2/c1-3-23(4-2)32(29,30)25-16-14-22(15-17-25)21(26)19-10-9-11-20(18-19)31(27,28)24-12-7-5-6-8-13-24/h9-11,18H,3-8,12-17H2,1-2H3.
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide?
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 486.66 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 24584449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).