3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol

C12H18ClNO4S — CID 168597429

IUPAC3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol
SMILESCC(C)S(=O)(=O)c1ccc(Cl)c(NCC(O)CO)c1
InChIInChI=1S/C12H18ClNO4S/c1-8(2)19(17,18)10-3-4-11(13)12(5-10)14-6-9(16)7-15/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeyOJPACKWXEQGKEV-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.29
Rot. Bonds6

About 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol

3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol (PubChem CID 168597429) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol
PubChem CID168597429
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol
SMILESCC(C)S(=O)(=O)c1ccc(Cl)c(NCC(O)CO)c1
InChIInChI=1S/C12H18ClNO4S/c1-8(2)19(17,18)10-3-4-11(13)12(5-10)14-6-9(16)7-15/h3-5,8-9,14-16H,6-7H2,1-2H3
InChIKeyOJPACKWXEQGKEV-UHFFFAOYSA-N
XLogP1.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-fluoro-5-methylsulfonylanilino)propane-1,2-diol
CID 168593347
3-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]propane-1,2-diol
CID 168596404
2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
CID 43682056
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
1-(2-chloro-5-methylanilino)butan-2-ol
CID 107634619
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 55752915
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
(2S)-1-(2-chloro-5-methylanilino)propan-2-ol
CID 107634835
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121
4-chloro-3-(2-hydroxypropylamino)benzoic acid
CID 82539769

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol?
The IUPAC name of 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol (CID 168597429) is 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol is CC(C)S(=O)(=O)c1ccc(Cl)c(NCC(O)CO)c1.
What is the InChIKey of 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol?
The InChIKey is OJPACKWXEQGKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-8(2)19(17,18)10-3-4-11(13)12(5-10)14-6-9(16)7-15/h3-5,8-9,14-16H,6-7H2,1-2H3.
What are the key properties of 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol?
3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol has a molecular weight of 307.80 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-propan-2-ylsulfonylanilino)propane-1,2-diol is sourced from PubChem (CID 168597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).