4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide

C12H18ClNO4S — CID 116814830

IUPAC4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)CCCCCl)cc1OC
InChIInChI=1S/C12H18ClNO4S/c1-17-11-6-5-10(9-12(11)18-2)14-19(15,16)8-4-3-7-13/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyBRGRTHJXBTWGPK-UHFFFAOYSA-N
MW307.80 g/mol
LogP2.46
Rot. Bonds8

About 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide

4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide (PubChem CID 116814830) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
PubChem CID116814830
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)CCCCCl)cc1OC
InChIInChI=1S/C12H18ClNO4S/c1-17-11-6-5-10(9-12(11)18-2)14-19(15,16)8-4-3-7-13/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyBRGRTHJXBTWGPK-UHFFFAOYSA-N
XLogP2.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-ethoxy-3-methoxyphenyl)ethanesulfonamide
CID 107650750
N-(3-chloro-4-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106047989
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
4-chloro-N-(3-methylphenyl)butane-1-sulfonamide
CID 116815142
N-(4-chloro-3-methoxyphenyl)propane-1-sulfonamide
CID 107623369
4-chloro-N-[4-(2-methoxyethoxy)phenyl]butane-1-sulfonamide
CID 116815790
N-(3-amino-4-methoxyphenyl)-3-methoxypropane-1-sulfonamide
CID 63288254
N-(4-chloro-3-methoxyphenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106087751
N-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)ethanesulfonamide
CID 110423119
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
N-(4-bromo-3-fluorophenyl)-4-chlorobutane-1-sulfonamide
CID 116816273
4-chloro-N-(3-fluoro-4-hydroxyphenyl)butane-1-sulfonamide
CID 116816251

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide (CID 116814830) is 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide is COc1ccc(NS(=O)(=O)CCCCCl)cc1OC.
What is the InChIKey of 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide?
The InChIKey is BRGRTHJXBTWGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-17-11-6-5-10(9-12(11)18-2)14-19(15,16)8-4-3-7-13/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide?
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide has a molecular weight of 307.80 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide is sourced from PubChem (CID 116814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).