N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide

C14H22ClNO3S — CID 79585080

IUPACN-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCCC(C)Oc1cccc(NS(=O)(=O)CC(C)CCl)c1
InChIInChI=1S/C14H22ClNO3S/c1-4-12(3)19-14-7-5-6-13(8-14)16-20(17,18)10-11(2)9-15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyGFMRLXOVKPLRNI-UHFFFAOYSA-N
MW319.85 g/mol
LogP3.48
Rot. Bonds8

About N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide

N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide (PubChem CID 79585080) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
PubChem CID79585080
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC NameN-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
SMILESCCC(C)Oc1cccc(NS(=O)(=O)CC(C)CCl)c1
InChIInChI=1S/C14H22ClNO3S/c1-4-12(3)19-14-7-5-6-13(8-14)16-20(17,18)10-11(2)9-15/h5-8,11-12,16H,4,9-10H2,1-3H3
InChIKeyGFMRLXOVKPLRNI-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
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Frequently Asked Questions

What is the IUPAC name of N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide (CID 79585080) is N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide is CCC(C)Oc1cccc(NS(=O)(=O)CC(C)CCl)c1.
What is the InChIKey of N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide?
The InChIKey is GFMRLXOVKPLRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-4-12(3)19-14-7-5-6-13(8-14)16-20(17,18)10-11(2)9-15/h5-8,11-12,16H,4,9-10H2,1-3H3.
What are the key properties of N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide?
N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide has a molecular weight of 319.85 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butan-2-yloxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).