1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol

C11H15Cl2NO3S — CID 168638776

IUPAC1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
SMILESCc1cc(S(C)(=O)=O)cc(NCC(O)CCl)c1Cl
InChIInChI=1S/C11H15Cl2NO3S/c1-7-3-9(18(2,16)17)4-10(11(7)13)14-6-8(15)5-12/h3-4,8,14-15H,5-6H2,1-2H3
InChIKeyPWQMEOXGKFQFSP-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.06
Rot. Bonds5

About 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol

1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol (PubChem CID 168638776) has the molecular formula C11H15Cl2NO3S and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
PubChem CID168638776
Molecular FormulaC11H15Cl2NO3S
Molecular Weight312.22 g/mol
Exact Mass311.01
IUPAC Name1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol
SMILESCc1cc(S(C)(=O)=O)cc(NCC(O)CCl)c1Cl
InChIInChI=1S/C11H15Cl2NO3S/c1-7-3-9(18(2,16)17)4-10(11(7)13)14-6-8(15)5-12/h3-4,8,14-15H,5-6H2,1-2H3
InChIKeyPWQMEOXGKFQFSP-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.06
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-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
CID 168637485
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237
2-chloro-3-methyl-5-methylsulfonylaniline
CID 45156896
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
4-chloro-5-[(3-chloro-2-hydroxypropyl)amino]-2-methylphenol
CID 168640862
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
1-(3-bromo-4-chloro-5-methylanilino)-3-chloropropan-2-ol
CID 168638620
N-[3-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenyl]acetamide
CID 168638082
3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-6-methylphenyl]acetamide
CID 168638760
4-[(3-chloro-2-hydroxypropyl)amino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 168638523

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol (CID 168638776) is 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol is Cc1cc(S(C)(=O)=O)cc(NCC(O)CCl)c1Cl.
What is the InChIKey of 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol?
The InChIKey is PWQMEOXGKFQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO3S/c1-7-3-9(18(2,16)17)4-10(11(7)13)14-6-8(15)5-12/h3-4,8,14-15H,5-6H2,1-2H3.
What are the key properties of 1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol?
1-chloro-3-(2-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol has a molecular weight of 312.22 g/mol, XLogP of 2.06, 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-chloro-3-methyl-5-methylsulfonylanilino)propan-2-ol is sourced from PubChem (CID 168638776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).