N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide

C13H17ClN4O2S — CID 114555179

IUPACN-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCCn1nccc1CNc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-3-18-11(6-7-16-18)9-15-13-8-10(4-5-12(13)14)17-21(2,19)20/h4-8,15,17H,3,9H2,1-2H3
InChIKeyOCMQXJCAFAKOSS-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.54
Rot. Bonds6

About N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide

N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 114555179) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
PubChem CID114555179
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC NameN-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
SMILESCCn1nccc1CNc1cc(NS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-3-18-11(6-7-16-18)9-15-13-8-10(4-5-12(13)14)17-21(2,19)20/h4-8,15,17H,3,9H2,1-2H3
InChIKeyOCMQXJCAFAKOSS-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide
CID 115762749
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130
N-[4-chloro-3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 62756131
N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
CID 114555098
N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 43708393
N-[4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]phenyl]methanesulfonamide
CID 66397679
N-[4-chloro-3-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43708221
N-[4-chloro-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 107123951
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 106885182
N-[(2-ethylpyrazol-3-yl)methyl]-2-ethylsulfonylaniline
CID 114555359
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,5-dimethoxyaniline
CID 115866170

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide (CID 114555179) is N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide is CCn1nccc1CNc1cc(NS(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is OCMQXJCAFAKOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-3-18-11(6-7-16-18)9-15-13-8-10(4-5-12(13)14)17-21(2,19)20/h4-8,15,17H,3,9H2,1-2H3.
What are the key properties of N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide?
N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-ethylpyrazol-3-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 114555179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).