5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide

C13H20N4O3S — CID 79901277

IUPAC5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
SMILESCCC1C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H20N4O3S/c1-3-10-13(18)16-4-5-17(10)11-6-9(14)7-12(8(11)2)21(15,19)20/h6-7,10H,3-5,14H2,1-2H3,(H,16,18)(H2,15,19,20)
InChIKeyUKCDYMUDOKLCKQ-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.06
Rot. Bonds3

About 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide

5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide (PubChem CID 79901277) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
PubChem CID79901277
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
SMILESCCC1C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H20N4O3S/c1-3-10-13(18)16-4-5-17(10)11-6-9(14)7-12(8(11)2)21(15,19)20/h6-7,10H,3-5,14H2,1-2H3,(H,16,18)(H2,15,19,20)
InChIKeyUKCDYMUDOKLCKQ-UHFFFAOYSA-N
XLogP-0.06
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
CID 112647787
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
CID 55227245
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
CID 103590402
4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
CID 55229272
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600449
4-[2-(1-aminopropyl)phenyl]-3-ethylpiperazin-2-one
CID 112678134
4-[2-(aminomethyl)-4-methylphenyl]-3-ethylpiperazin-2-one
CID 107926218
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313
5-amino-2-methyl-3-(4-propan-2-ylpiperidin-1-yl)benzenesulfonamide
CID 103505164
5-amino-2-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)benzenesulfonamide
CID 79905007

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide (CID 79901277) is 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide is CCC1C(=O)NCCN1c1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide?
The InChIKey is UKCDYMUDOKLCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-10-13(18)16-4-5-17(10)11-6-9(14)7-12(8(11)2)21(15,19)20/h6-7,10H,3-5,14H2,1-2H3,(H,16,18)(H2,15,19,20).
What are the key properties of 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide?
5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide has a molecular weight of 312.40 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).