3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide

C7H16ClNO4S — CID 79588967

IUPAC3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(CO)CO
InChIInChI=1S/C7H16ClNO4S/c1-6(2-8)5-14(12,13)9-7(3-10)4-11/h6-7,9-11H,2-5H2,1H3
InChIKeyVCSYRUYMQSLXAP-UHFFFAOYSA-N
MW245.73 g/mol
LogP-0.87
Rot. Bonds7

About 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide

3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide (PubChem CID 79588967) has the molecular formula C7H16ClNO4S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
PubChem CID79588967
Molecular FormulaC7H16ClNO4S
Molecular Weight245.73 g/mol
Exact Mass245.05
IUPAC Name3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(CO)CO
InChIInChI=1S/C7H16ClNO4S/c1-6(2-8)5-14(12,13)9-7(3-10)4-11/h6-7,9-11H,2-5H2,1H3
InChIKeyVCSYRUYMQSLXAP-UHFFFAOYSA-N
XLogP-0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
CID 79586207
N-[(2R)-1-hydroxybutan-2-yl]-2-methylpropane-1-sulfonamide
CID 103918485
N-[(2S)-1-hydroxybutan-2-yl]-2-methylpropane-1-sulfonamide
CID 104981900
N-tert-butyl-3-chloro-2-methylpropane-1-sulfonamide
CID 79579871
3-chloro-N-[4-(dimethylamino)butan-2-yl]-2-methylpropane-1-sulfonamide
CID 79585425
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
3-chloro-N-(4-hydroxycyclohexyl)-2-methylpropane-1-sulfonamide
CID 79586087
N-(1-chloro-4-methylpentan-2-yl)-2-methylpropane-1-sulfonamide
CID 65030984
N-(1,3-dihydroxypropan-2-yl)-2-methylsulfonylethanesulfonamide
CID 65314172
3-chloro-N-[1-(hydroxymethyl)cyclohexyl]-2-methylpropane-1-sulfonamide
CID 79585971
(2S)-3-chloro-2-methylpropane-1-sulfonyl chloride
CID 10375280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide (CID 79588967) is 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC(CO)CO.
What is the InChIKey of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is VCSYRUYMQSLXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO4S/c1-6(2-8)5-14(12,13)9-7(3-10)4-11/h6-7,9-11H,2-5H2,1H3.
What are the key properties of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 245.73 g/mol, XLogP of -0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79588967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).