1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol

C12H16ClNO3S — CID 168640286

IUPAC1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol
SMILESO=S(=O)(c1ccc(NCC(O)CCl)cc1)C1CC1
InChIInChI=1S/C12H16ClNO3S/c13-7-10(15)8-14-9-1-3-11(4-2-9)18(16,17)12-5-6-12/h1-4,10,12,14-15H,5-8H2
InChIKeyUBXLPCVZMQETMR-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.63
Rot. Bonds6

About 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol

1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol (PubChem CID 168640286) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol
PubChem CID168640286
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol
SMILESO=S(=O)(c1ccc(NCC(O)CCl)cc1)C1CC1
InChIInChI=1S/C12H16ClNO3S/c13-7-10(15)8-14-9-1-3-11(4-2-9)18(16,17)12-5-6-12/h1-4,10,12,14-15H,5-8H2
InChIKeyUBXLPCVZMQETMR-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.63
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

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CID 6622
2-Propanol, 1-(p-sulfanilylanilino)-
CID 3063463
2-[4-(Ethylamino)benzene-1-sulfonyl]ethan-1-ol
CID 46856333
Bis[4-(2-hydroxyethylamino)phenyl] sulfone
CID 91347056
1-[4-(Trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427899
2-[4-(Difluoromethylsulfonyl)anilino]ethanol
CID 43455321
1-[4-(Difluoromethylsulfonyl)anilino]propan-2-ol
CID 43500227
1-Cyclopropyl-2-[4-(difluoromethylsulfonyl)anilino]ethanol
CID 63296226
1,1,1-Trifluoro-3-(4-methylsulfonylanilino)propan-2-ol
CID 63899828
N-[2-(2-chloroethoxy)ethyl]-4-(difluoromethylsulfonyl)aniline
CID 65027207
N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 65027711
1,1,1-Trifluoro-3-[4-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 71942207

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol (CID 168640286) is 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol is O=S(=O)(c1ccc(NCC(O)CCl)cc1)C1CC1.
What is the InChIKey of 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol?
The InChIKey is UBXLPCVZMQETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-7-10(15)8-14-9-1-3-11(4-2-9)18(16,17)12-5-6-12/h1-4,10,12,14-15H,5-8H2.
What are the key properties of 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol?
1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol has a molecular weight of 289.78 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-cyclopropylsulfonylanilino)propan-2-ol is sourced from PubChem (CID 168640286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).