N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

C18H27N3O4S — CID 32641762

IUPACN-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-14(5-2)17(22)20-10-12-21(13-11-20)18(23)15-6-8-16(9-7-15)19-26(3,24)25/h6-9,14,19H,4-5,10-13H2,1-3H3
InChIKeyGBLZKRRDXPBCKO-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.78
Rot. Bonds6

About N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 32641762) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID32641762
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H27N3O4S/c1-4-14(5-2)17(22)20-10-12-21(13-11-20)18(23)15-6-8-16(9-7-15)19-26(3,24)25/h6-9,14,19H,4-5,10-13H2,1-3H3
InChIKeyGBLZKRRDXPBCKO-UHFFFAOYSA-N
XLogP1.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(4-tert-butylbenzoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535301
N-[4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108535322
N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
N-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 60956881
4-[4-(methanesulfonamido)benzoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 108568463
prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568479
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2972888
2-ethyl-1-[4-(4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 110347131
N-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 115966226
benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568481
N-[4-(piperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 2995976
4-ethoxy-N-[1-[4-(methanesulfonamido)benzoyl]piperidin-4-yl]benzamide
CID 108551873

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide (CID 32641762) is N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is CCC(CC)C(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is GBLZKRRDXPBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-14(5-2)17(22)20-10-12-21(13-11-20)18(23)15-6-8-16(9-7-15)19-26(3,24)25/h6-9,14,19H,4-5,10-13H2,1-3H3.
What are the key properties of N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 32641762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).