4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene

C17H27ClO3S — CID 160748743

IUPAC4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCOc1ccc(Cl)cc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C17H27ClO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-13-16(18)10-11-17(15)21-3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyZVMKUNDCELFVJO-UHFFFAOYSA-N
MW346.92 g/mol
LogP4.66
Rot. Bonds10

About 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene

4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 160748743) has the molecular formula C17H27ClO3S and a molecular weight of 346.92 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID160748743
Molecular FormulaC17H27ClO3S
Molecular Weight346.92 g/mol
Exact Mass346.14
IUPAC Name4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCOc1ccc(Cl)cc1CCCCCCCS(=O)(=O)C(C)C
InChIInChI=1S/C17H27ClO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-13-16(18)10-11-17(15)21-3/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyZVMKUNDCELFVJO-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.92
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748742
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
6-(5-chloro-2-methoxyphenyl)-N-ethylhexan-1-amine
CID 104544671
5-(5-chloro-2-methoxyphenyl)-N-methylpentan-2-amine
CID 64503076
2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
CID 118084157
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
4-(5-chloro-2-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112519015
1-[3-(5-chloro-2-methoxyphenyl)propyl]cyclopropan-1-amine
CID 83912543
4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene (CID 160748743) is 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene is COc1ccc(Cl)cc1CCCCCCCS(=O)(=O)C(C)C.
What is the InChIKey of 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is ZVMKUNDCELFVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO3S/c1-14(2)22(19,20)12-8-6-4-5-7-9-15-13-16(18)10-11-17(15)21-3/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene?
4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 346.92 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 160748743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).