N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide

C12H18ClNO3S — CID 82891312

IUPACN-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Cl)cc(CO)c1C
InChIInChI=1S/C12H18ClNO3S/c1-3-4-5-14-18(16,17)12-7-11(13)6-10(8-15)9(12)2/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyXBVVOMCLBSBCQL-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.22
Rot. Bonds6

About N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide

N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide (PubChem CID 82891312) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
PubChem CID82891312
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC NameN-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Cl)cc(CO)c1C
InChIInChI=1S/C12H18ClNO3S/c1-3-4-5-14-18(16,17)12-7-11(13)6-10(8-15)9(12)2/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyXBVVOMCLBSBCQL-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 82878621
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
5-chloro-3-(hydroxymethyl)-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295804
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82878613
5-chloro-N-ethyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885173
3-(butylsulfamoyl)-2,5-dichlorobenzoic acid
CID 43514496
5-chloro-N-[2-(dimethylamino)ethyl]-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 106032746
5-chloro-3-(hydroxymethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 82890856
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
5-chloro-N-cyclopentyl-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891157

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide (CID 82891312) is N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(Cl)cc(CO)c1C.
What is the InChIKey of N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
The InChIKey is XBVVOMCLBSBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-3-4-5-14-18(16,17)12-7-11(13)6-10(8-15)9(12)2/h6-7,14-15H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide?
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 82891312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).