3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide

C11H13ClN4O2S — CID 64518020

IUPAC3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H13ClN4O2S/c1-7-9(12)4-8(5-10(7)13)19(17,18)16-6-11-14-2-3-15-11/h2-5,16H,6,13H2,1H3,(H,14,15)
InChIKeyMJDFFUSAEKKBQH-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide

3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 64518020) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID64518020
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H13ClN4O2S/c1-7-9(12)4-8(5-10(7)13)19(17,18)16-6-11-14-2-3-15-11/h2-5,16H,6,13H2,1H3,(H,14,15)
InChIKeyMJDFFUSAEKKBQH-UHFFFAOYSA-N
XLogP1.43
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368
5,6-dichloro-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64606709
2-amino-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-sulfonamide
CID 64525554
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
CID 107090121
3-amino-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 29297863
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
N-(1H-imidazol-2-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64531322
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide (CID 64518020) is 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is MJDFFUSAEKKBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-7-9(12)4-8(5-10(7)13)19(17,18)16-6-11-14-2-3-15-11/h2-5,16H,6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 300.77 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 64518020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).