4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C13H16ClN3O2S — CID 61348717

IUPAC4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(CCCl)cc2)cn1
InChIInChI=1S/C13H16ClN3O2S/c1-17-10-12(8-15-17)9-16-20(18,19)13-4-2-11(3-5-13)6-7-14/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyZMKQZVISOGTOAR-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.68
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 61348717) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID61348717
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(CCCl)cc2)cn1
InChIInChI=1S/C13H16ClN3O2S/c1-17-10-12(8-15-17)9-16-20(18,19)13-4-2-11(3-5-13)6-7-14/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyZMKQZVISOGTOAR-UHFFFAOYSA-N
XLogP1.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62158685
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 63665817
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
3-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 81259081
N-[(1-methylpyrazol-4-yl)methyl]-6-(propylamino)pyridine-3-sulfonamide
CID 62158845
4-(2-chloroethyl)-N-(furan-3-ylmethyl)benzenesulfonamide
CID 115588808
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
4-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80689629
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22209337
1-(2-aminoethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018180
4-chloro-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 122274694

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 61348717) is 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2ccc(CCCl)cc2)cn1.
What is the InChIKey of 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is ZMKQZVISOGTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-17-10-12(8-15-17)9-16-20(18,19)13-4-2-11(3-5-13)6-7-14/h2-5,8,10,16H,6-7,9H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61348717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).