4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide

C12H18ClNO3S — CID 4914554

IUPAC4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C12H18ClNO3S/c1-9-8-12(10(2)7-11(9)13)18(15,16)14-5-4-6-17-3/h7-8,14H,4-6H2,1-3H3
InChIKeyBUIDIKDRHRMMNT-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.27
Rot. Bonds6

About 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide

4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 4914554) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
PubChem CID4914554
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C12H18ClNO3S/c1-9-8-12(10(2)7-11(9)13)18(15,16)14-5-4-6-17-3/h7-8,14H,4-6H2,1-3H3
InChIKeyBUIDIKDRHRMMNT-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide (CID 4914554) is 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide is COCCCNS(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is BUIDIKDRHRMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-9-8-12(10(2)7-11(9)13)18(15,16)14-5-4-6-17-3/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide?
4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxypropyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 4914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).