N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide

C8H18ClNO2S — CID 79579871

IUPACN-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C8H18ClNO2S/c1-7(5-9)6-13(11,12)10-8(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyKRGWUCZAHYZMLX-UHFFFAOYSA-N
MW227.76 g/mol
LogP1.58
Rot. Bonds4

About N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide

N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide (PubChem CID 79579871) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide
PubChem CID79579871
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC NameN-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(C)(C)C
InChIInChI=1S/C8H18ClNO2S/c1-7(5-9)6-13(11,12)10-8(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyKRGWUCZAHYZMLX-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-(2,3,3-trimethylbutyl)propane-1-sulfonamide
CID 83146748
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79588967
3-chloro-N-(2-hydroxy-2-methylpentyl)-2-methylpropane-1-sulfonamide
CID 106295329
(2S)-3-chloro-2-methylpropane-1-sulfonyl chloride
CID 10375280
3-chloro-N-(2-cyclopropylethyl)-2-methylpropane-1-sulfonamide
CID 79588548
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-methylpropane-1-sulfonamide
CID 106288577
3-chloro-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858599
methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
CID 79586207
N-tert-butyl-1-cyclopropylmethanesulfonamide;N-tert-butyl-2-methylpropane-1-sulfonamide
CID 163730626
3-chloro-N-(2-ethoxyethyl)-2-methylpropane-1-sulfonamide
CID 79580630
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-N-[4-(dimethylamino)butan-2-yl]-2-methylpropane-1-sulfonamide
CID 79585425

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide?
The IUPAC name of N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide (CID 79579871) is N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide?
The InChIKey is KRGWUCZAHYZMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO2S/c1-7(5-9)6-13(11,12)10-8(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide?
N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide has a molecular weight of 227.76 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79579871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).