1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol

C12H18ClNO3S — CID 168637485

IUPAC1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NCC(O)CCl
InChIInChI=1S/C12H18ClNO3S/c1-8-4-9(2)12(18(3,16)17)5-11(8)14-7-10(15)6-13/h4-5,10,14-15H,6-7H2,1-3H3
InChIKeyLZDRBDUXQRCWHX-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.72
Rot. Bonds5

About 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol

1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol (PubChem CID 168637485) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
PubChem CID168637485
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
SMILESCc1cc(C)c(S(C)(=O)=O)cc1NCC(O)CCl
InChIInChI=1S/C12H18ClNO3S/c1-8-4-9(2)12(18(3,16)17)5-11(8)14-7-10(15)6-13/h4-5,10,14-15H,6-7H2,1-3H3
InChIKeyLZDRBDUXQRCWHX-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
CID 168638776
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237
5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
CID 168639832
(2,4-dimethyl-5-methylsulfonylphenyl)thiourea
CID 169356929
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
4-chloro-5-[(3-chloro-2-hydroxypropyl)amino]-2-methylphenol
CID 168640862
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
N-[3-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenyl]acetamide
CID 168638082
4-[(3-chloro-2-hydroxypropyl)amino]-3-methyl-N-(2-methylpropyl)benzamide
CID 168637114
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methylphenyl]acetamide
CID 168636852
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-6-methylphenyl]acetamide
CID 168638760

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol (CID 168637485) is 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol is Cc1cc(C)c(S(C)(=O)=O)cc1NCC(O)CCl.
What is the InChIKey of 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol?
The InChIKey is LZDRBDUXQRCWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-8-4-9(2)12(18(3,16)17)5-11(8)14-7-10(15)6-13/h4-5,10,14-15H,6-7H2,1-3H3.
What are the key properties of 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol?
1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol has a molecular weight of 291.80 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol is sourced from PubChem (CID 168637485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).