3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide

C12H19ClN2O2S — CID 29030378

IUPAC3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h7-8,15H,3-6,14H2,1-2H3
InChIKeyCHDQWSHBXRYQJT-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.70
Rot. Bonds6

About 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide

3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide (PubChem CID 29030378) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
PubChem CID29030378
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h7-8,15H,3-6,14H2,1-2H3
InChIKeyCHDQWSHBXRYQJT-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61107120
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
CID 91728635
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
1-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-propylurea
CID 116645883
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 62977381

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide (CID 29030378) is 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide?
The InChIKey is CHDQWSHBXRYQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-3-4-5-6-15-18(16,17)10-7-11(13)9(2)12(14)8-10/h7-8,15H,3-6,14H2,1-2H3.
What are the key properties of 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide?
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide has a molecular weight of 290.82 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 29030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).