4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide

C12H17FN4O3S — CID 61140079

IUPAC4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
SMILESCc1c(N)cc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1F
InChIInChI=1S/C12H17FN4O3S/c1-8-10(13)6-9(7-11(8)14)12(18)16-2-4-17(5-3-16)21(15,19)20/h6-7H,2-5,14H2,1H3,(H2,15,19,20)
InChIKeyTWCWZWDNKHMKMU-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.32
Rot. Bonds2

About 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide

4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide (PubChem CID 61140079) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
PubChem CID61140079
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
SMILESCc1c(N)cc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1F
InChIInChI=1S/C12H17FN4O3S/c1-8-10(13)6-9(7-11(8)14)12(18)16-2-4-17(5-3-16)21(15,19)20/h6-7H,2-5,14H2,1H3,(H2,15,19,20)
InChIKeyTWCWZWDNKHMKMU-UHFFFAOYSA-N
XLogP-0.32
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-5-fluoro-4-methylphenyl)-morpholin-4-ylmethanone
CID 54927621
(3-amino-5-fluoro-4-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60862196
(3-amino-5-fluoro-4-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61114338
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 63186086
(3-amino-5-fluoro-4-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63156628
2-(3-amino-5-fluoro-4-methylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856756
methyl 1-(3-amino-5-fluoro-4-methylbenzoyl)piperidine-4-carboxylate
CID 61118032
(3-amino-5-fluoro-4-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61218225
(3-amino-5-fluoro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 60862183
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
4-(3-bromo-5-fluorobenzoyl)piperazine-1-sulfonamide
CID 61131092
4-(3,5-dibromobenzoyl)piperazine-1-sulfonamide
CID 103908474

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide?
The IUPAC name of 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide (CID 61140079) is 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide is Cc1c(N)cc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1F.
What is the InChIKey of 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide?
The InChIKey is TWCWZWDNKHMKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-8-10(13)6-9(7-11(8)14)12(18)16-2-4-17(5-3-16)21(15,19)20/h6-7H,2-5,14H2,1H3,(H2,15,19,20).
What are the key properties of 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide?
4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide has a molecular weight of 316.36 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide is sourced from PubChem (CID 61140079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).