N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide

C12H15ClN4O2S — CID 106315234

IUPACN-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCc1ccccc1CN
InChIInChI=1S/C12H15ClN4O2S/c1-17-12(11(13)8-15-17)20(18,19)16-7-10-5-3-2-4-9(10)6-14/h2-5,8,16H,6-7,14H2,1H3
InChIKeySWCWWTIQLBERKF-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.01
Rot. Bonds5

About N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide

N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide (PubChem CID 106315234) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
PubChem CID106315234
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCc1ccccc1CN
InChIInChI=1S/C12H15ClN4O2S/c1-17-12(11(13)8-15-17)20(18,19)16-7-10-5-3-2-4-9(10)6-14/h2-5,8,16H,6-7,14H2,1H3
InChIKeySWCWWTIQLBERKF-UHFFFAOYSA-N
XLogP1.01
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide (CID 106315234) is N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCc1ccccc1CN.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The InChIKey is SWCWWTIQLBERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-17-12(11(13)8-15-17)20(18,19)16-7-10-5-3-2-4-9(10)6-14/h2-5,8,16H,6-7,14H2,1H3.
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106315234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).