3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide

C12H14Cl2N4O2S — CID 106218593

IUPAC3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)c1cn[nH]c1
InChIInChI=1S/C12H14Cl2N4O2S/c1-7(8-5-16-17-6-8)18-21(19,20)11-3-2-10(13)9(4-15)12(11)14/h2-3,5-7,18H,4,15H2,1H3,(H,16,17)
InChIKeyCAKAIKSCXISZQM-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.21
Rot. Bonds5

About 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide

3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 106218593) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID106218593
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)c1cn[nH]c1
InChIInChI=1S/C12H14Cl2N4O2S/c1-7(8-5-16-17-6-8)18-21(19,20)11-3-2-10(13)9(4-15)12(11)14/h2-3,5-7,18H,4,15H2,1H3,(H,16,17)
InChIKeyCAKAIKSCXISZQM-UHFFFAOYSA-N
XLogP2.21
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217429
3-(aminomethyl)-2,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218611
4-(aminomethyl)-2-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218634
3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079098
2-chloro-5-cyano-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 104919359
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
5-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-2-sulfonamide
CID 106218530
2,5-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-3-sulfonamide
CID 103854257
4-amino-2-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208333
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 106054870
3-amino-2-bromo-5-chloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208359

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide (CID 106218593) is 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)c1cn[nH]c1.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is CAKAIKSCXISZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-7(8-5-16-17-6-8)18-21(19,20)11-3-2-10(13)9(4-15)12(11)14/h2-3,5-7,18H,4,15H2,1H3,(H,16,17).
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 349.24 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).