4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide

C14H23ClN2O2S — CID 65029603

IUPAC4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)CC(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H23ClN2O2S/c1-11(2)9-13(10-15)16-12-5-7-14(8-6-12)20(18,19)17(3)4/h5-8,11,13,16H,9-10H2,1-4H3
InChIKeyVCKNMKPNBPNDLS-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.00
Rot. Bonds7

About 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide

4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 65029603) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID65029603
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)CC(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H23ClN2O2S/c1-11(2)9-13(10-15)16-12-5-7-14(8-6-12)20(18,19)17(3)4/h5-8,11,13,16H,9-10H2,1-4H3
InChIKeyVCKNMKPNBPNDLS-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.00
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

N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N,N-dimethyl-4-(4-methylpentylamino)benzenesulfonamide
CID 54913685
3-[4-(dimethylsulfamoyl)anilino]butanoic acid
CID 43453879
4-(heptan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43682515
4-(5-chloropentylamino)-N,N-dimethylbenzenesulfonamide
CID 107320547
N,N-dimethyl-4-[1-(1-methylcyclopropyl)ethylamino]benzenesulfonamide
CID 43682540
4-(dicyclopropylmethylamino)-N,N-dimethylbenzenesulfonamide
CID 43682546
N,N-dimethyl-4-[3-[methyl(propan-2-yl)amino]propylamino]benzenesulfonamide
CID 106048559
2-[4-(dimethylsulfamoyl)anilino]-3-methylbutanamide
CID 106345924
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910

Frequently Asked Questions

What is the IUPAC name of 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide (CID 65029603) is 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide is CC(C)CC(CCl)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VCKNMKPNBPNDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-11(2)9-13(10-15)16-12-5-7-14(8-6-12)20(18,19)17(3)4/h5-8,11,13,16H,9-10H2,1-4H3.
What are the key properties of 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide?
4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-chloro-4-methylpentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 65029603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).