N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide

C12H18ClNO3S — CID 110757927

IUPACN-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C12H18ClNO3S/c1-4-5-6-14-18(15,16)12-8-10(13)11(17-3)7-9(12)2/h7-8,14H,4-6H2,1-3H3
InChIKeyCQCHDTZPUYYASJ-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.74
Rot. Bonds6

About N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide

N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 110757927) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
PubChem CID110757927
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC NameN-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C12H18ClNO3S/c1-4-5-6-14-18(15,16)12-8-10(13)11(17-3)7-9(12)2/h7-8,14H,4-6H2,1-3H3
InChIKeyCQCHDTZPUYYASJ-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide (CID 110757927) is N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(Cl)c(OC)cc1C.
What is the InChIKey of N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is CQCHDTZPUYYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-4-5-6-14-18(15,16)12-8-10(13)11(17-3)7-9(12)2/h7-8,14H,4-6H2,1-3H3.
What are the key properties of N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide?
N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 110757927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).