N-benzyl-N-tert-butyl-1-chloromethanesulfonamide

C12H18ClNO2S — CID 165490798

IUPACN-benzyl-N-tert-butyl-1-chloromethanesulfonamide
SMILESCC(C)(C)N(Cc1ccccc1)S(=O)(=O)CCl
InChIInChI=1S/C12H18ClNO2S/c1-12(2,3)14(17(15,16)10-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyMBNXILNWPLKJOZ-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.81
Rot. Bonds4

About N-benzyl-N-tert-butyl-1-chloromethanesulfonamide

N-benzyl-N-tert-butyl-1-chloromethanesulfonamide (PubChem CID 165490798) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-1-chloromethanesulfonamide
PubChem CID165490798
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-benzyl-N-tert-butyl-1-chloromethanesulfonamide
SMILESCC(C)(C)N(Cc1ccccc1)S(=O)(=O)CCl
InChIInChI=1S/C12H18ClNO2S/c1-12(2,3)14(17(15,16)10-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyMBNXILNWPLKJOZ-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157
N-benzyl-3-[tert-butyl(methylsulfonyl)amino]-N-phenylpropanamide
CID 113140923
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
N-benzyl-2-chloro-N-methylsulfonylacetamide
CID 83381162
N,N'-dibenzyl-N,N'-diethylmethanedisulfonamide
CID 90121532
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
benzyl(sulfo)sulfamic acid
CID 54427947
1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
CID 63663852
benzyl-[tert-butyl(carboxy)amino]carbamic acid
CID 66680917
N,N-dibenzyl-1-phenylmethanamine;2-methylpropane-1,2-diamine
CID 174802109
N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
CID 146353301
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-1-chloromethanesulfonamide?
The IUPAC name of N-benzyl-N-tert-butyl-1-chloromethanesulfonamide (CID 165490798) is N-benzyl-N-tert-butyl-1-chloromethanesulfonamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-1-chloromethanesulfonamide?
The canonical SMILES for N-benzyl-N-tert-butyl-1-chloromethanesulfonamide is CC(C)(C)N(Cc1ccccc1)S(=O)(=O)CCl.
What is the InChIKey of N-benzyl-N-tert-butyl-1-chloromethanesulfonamide?
The InChIKey is MBNXILNWPLKJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-12(2,3)14(17(15,16)10-13)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of N-benzyl-N-tert-butyl-1-chloromethanesulfonamide?
N-benzyl-N-tert-butyl-1-chloromethanesulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-1-chloromethanesulfonamide is sourced from PubChem (CID 165490798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).