3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H17ClN4O2S — CID 106018256

IUPAC3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-15-8-11-3-4-12(5-13(11)14)21(19,20)17-7-10-6-16-18(2)9-10/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyRQOSTHXMYQHROB-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.27
Rot. Bonds6

About 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106018256) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID106018256
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2cnn(C)c2)cc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-15-8-11-3-4-12(5-13(11)14)21(19,20)17-7-10-6-16-18(2)9-10/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyRQOSTHXMYQHROB-UHFFFAOYSA-N
XLogP1.27
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106018213
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717
6-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62158685
3-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 81259081
2-methyl-3-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018292
3-chloro-N-(3-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091710
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094827
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
3-chloro-4-methyl-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 121196543
1-[3-(methylamino)propyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018228
3-chloro-4-(methylaminomethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107091563
3-chloro-N-(furan-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091317

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 106018256) is 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCc2cnn(C)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RQOSTHXMYQHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-15-8-11-3-4-12(5-13(11)14)21(19,20)17-7-10-6-16-18(2)9-10/h3-6,9,15,17H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106018256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).