5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide

C13H17ClN4O2S — CID 106033980

IUPAC5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2cnn(C)c2C)cc1N
InChIInChI=1S/C13H17ClN4O2S/c1-8-4-11(14)13(5-12(8)15)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3
InChIKeyALKBLCKVGNLFIW-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.75
Rot. Bonds4

About 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide

5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 106033980) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID106033980
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2cnn(C)c2C)cc1N
InChIInChI=1S/C13H17ClN4O2S/c1-8-4-11(14)13(5-12(8)15)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3
InChIKeyALKBLCKVGNLFIW-UHFFFAOYSA-N
XLogP1.75
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106033797
5-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106033916
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22209446
5-amino-2-chloro-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698332
4-bromo-2,6-dichloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103858773
6-amino-5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 106049660
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106033911
5-bromo-4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 103858768
2-chloro-4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114139123
6-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylbenzenesulfonamide
CID 106033795
4-(aminomethyl)-3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106044385
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106033779

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide (CID 106033980) is 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide is Cc1cc(Cl)c(S(=O)(=O)NCc2cnn(C)c2C)cc1N.
What is the InChIKey of 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is ALKBLCKVGNLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-8-4-11(14)13(5-12(8)15)21(19,20)17-7-10-6-16-18(3)9(10)2/h4-6,17H,7,15H2,1-3H3.
What are the key properties of 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide?
5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106033980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).