3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide

C13H17ClN4O2S — CID 104616959

IUPAC3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)cc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-7(2)12-6-13(17-16-12)18-21(19,20)9-4-10(14)8(3)11(15)5-9/h4-7H,15H2,1-3H3,(H2,16,17,18)
InChIKeyBBDYYWTZLJYYBR-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide

3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (PubChem CID 104616959) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
PubChem CID104616959
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)cc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-7(2)12-6-13(17-16-12)18-21(19,20)9-4-10(14)8(3)11(15)5-9/h4-7H,15H2,1-3H3,(H2,16,17,18)
InChIKeyBBDYYWTZLJYYBR-UHFFFAOYSA-N
XLogP2.88
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-4-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62904150
5-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)-1H-pyrazole-4-sulfonamide
CID 104619455
4-amino-2-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 104616923
5-amino-2,4-difluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 104616943
3-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 112697809
3-amino-5-chloro-4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 29041502
3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 115686443
3-amino-5-chloro-N-(1-cyclopropylethyl)-4-methylbenzenesulfonamide
CID 43533143
1-chloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)methanesulfonamide
CID 104621218
3-amino-5-chloro-N-(3,3-dimethylbutan-2-yl)-4-methylbenzenesulfonamide
CID 104827361
3-amino-5-chloro-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 28529159
4-bromo-3-fluoro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide
CID 103761318

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide (CID 104616959) is 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
The InChIKey is BBDYYWTZLJYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-7(2)12-6-13(17-16-12)18-21(19,20)9-4-10(14)8(3)11(15)5-9/h4-7H,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide?
3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 104616959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).