3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide

C17H26ClNO3S — CID 35202724

IUPAC3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
SMILESCCCCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1Cl
InChIInChI=1S/C17H26ClNO3S/c1-3-4-11-22-17-12-14(9-10-15(17)18)23(20,21)19-16-8-6-5-7-13(16)2/h9-10,12-13,16,19H,3-8,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyKFXGEZQEBUONTI-XJKSGUPXSA-N
MW359.92 g/mol
LogP4.38
Rot. Bonds7

About 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide

3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide (PubChem CID 35202724) has the molecular formula C17H26ClNO3S and a molecular weight of 359.92 g/mol. Its IUPAC name is 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
PubChem CID35202724
Molecular FormulaC17H26ClNO3S
Molecular Weight359.92 g/mol
Exact Mass359.13
IUPAC Name3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
SMILESCCCCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1Cl
InChIInChI=1S/C17H26ClNO3S/c1-3-4-11-22-17-12-14(9-10-15(17)18)23(20,21)19-16-8-6-5-7-13(16)2/h9-10,12-13,16,19H,3-8,11H2,1-2H3/t13-,16+/m0/s1
InChIKeyKFXGEZQEBUONTI-XJKSGUPXSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 54.38
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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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-3,4-dipropoxybenzenesulfonamide
CID 95864987
4-bromo-N-(2-methylcyclohexyl)-3-propoxybenzenesulfonamide
CID 16645075
3,4-diethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 50876225
3-bromo-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 106612264
3-amino-4-chloro-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63277688
4-chloro-N-cyclohexyl-3-ethoxybenzenesulfonamide
CID 25248820
5-chloro-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-2-propoxybenzenesulfonamide
CID 124680601
N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
2-chloro-5-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281524
4-fluoro-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7389210
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide?
The IUPAC name of 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide (CID 35202724) is 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide is CCCCOc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C)ccc1Cl.
What is the InChIKey of 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide?
The InChIKey is KFXGEZQEBUONTI-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H26ClNO3S/c1-3-4-11-22-17-12-14(9-10-15(17)18)23(20,21)19-16-8-6-5-7-13(16)2/h9-10,12-13,16,19H,3-8,11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide?
3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide has a molecular weight of 359.92 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 35202724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).