4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide

C14H21Cl2NO2S — CID 116815303

IUPAC4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(Cc1cccc(Cl)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H21Cl2NO2S/c1-12(2)17(20(18,19)9-4-3-8-15)11-13-6-5-7-14(16)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyBOHCZOCNJKRMNR-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.90
Rot. Bonds8

About 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide

4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide (PubChem CID 116815303) has the molecular formula C14H21Cl2NO2S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide
PubChem CID116815303
Molecular FormulaC14H21Cl2NO2S
Molecular Weight338.30 g/mol
Exact Mass337.07
IUPAC Name4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide
SMILESCC(C)N(Cc1cccc(Cl)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C14H21Cl2NO2S/c1-12(2)17(20(18,19)9-4-3-8-15)11-13-6-5-7-14(16)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyBOHCZOCNJKRMNR-UHFFFAOYSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513
4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815368
1-chloro-3-(2-chloro-3-methylsulfonylbutyl)benzene
CID 104522148
4-N-[(3-chlorophenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 62431023
2-chloro-N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)acetamide
CID 39372981
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide (CID 116815303) is 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide is CC(C)N(Cc1cccc(Cl)c1)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide?
The InChIKey is BOHCZOCNJKRMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO2S/c1-12(2)17(20(18,19)9-4-3-8-15)11-13-6-5-7-14(16)10-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3.
What are the key properties of 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide?
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide has a molecular weight of 338.30 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutane-1-sulfonamide is sourced from PubChem (CID 116815303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).