2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide

C13H17ClN4O2S — CID 62038556

IUPAC2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1[nH]ncc1CCCNS(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-9-10(8-16-18-9)4-3-7-17-21(19,20)13-11(14)5-2-6-12(13)15/h2,5-6,8,17H,3-4,7,15H2,1H3,(H,16,18)
InChIKeyYHYHSJMFBNSBNI-UHFFFAOYSA-N
MW328.83 g/mol
LogP1.86
Rot. Bonds6

About 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide

2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide (PubChem CID 62038556) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
PubChem CID62038556
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1[nH]ncc1CCCNS(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H17ClN4O2S/c1-9-10(8-16-18-9)4-3-7-17-21(19,20)13-11(14)5-2-6-12(13)15/h2,5-6,8,17H,3-4,7,15H2,1H3,(H,16,18)
InChIKeyYHYHSJMFBNSBNI-UHFFFAOYSA-N
XLogP1.86
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-chloro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333183
2-amino-4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62040457
4-bromo-2-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62040495
2-amino-6-chloro-N-octylbenzenesulfonamide
CID 115565998
2-amino-6-chloro-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 79756335
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]ethanesulfonamide
CID 62040706
3,5-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 62040309
2-amino-6-chloro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65230688
1-(3-aminophenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]methanesulfonamide
CID 62040239
2-(aminomethyl)-4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-3-sulfonamide
CID 106055239
2-(aminomethyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-3-sulfonamide
CID 106594373
3-(5-methyl-1H-pyrazol-4-yl)-N-(methylsulfamoyl)propan-1-amine
CID 114810051

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide (CID 62038556) is 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide is Cc1[nH]ncc1CCCNS(=O)(=O)c1c(N)cccc1Cl.
What is the InChIKey of 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
The InChIKey is YHYHSJMFBNSBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-9-10(8-16-18-9)4-3-7-17-21(19,20)13-11(14)5-2-6-12(13)15/h2,5-6,8,17H,3-4,7,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide?
2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide has a molecular weight of 328.83 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 62038556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).