3-[(2-propylsulfonylanilino)methyl]hexan-1-ol

C16H27NO3S — CID 106115691

IUPAC3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ccccc1S(=O)(=O)CCC
InChIInChI=1S/C16H27NO3S/c1-3-7-14(10-11-18)13-17-15-8-5-6-9-16(15)21(19,20)12-4-2/h5-6,8-9,14,17-18H,3-4,7,10-13H2,1-2H3
InChIKeyACTFOJMTSZMCRH-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.08
Rot. Bonds10

About 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol

3-[(2-propylsulfonylanilino)methyl]hexan-1-ol (PubChem CID 106115691) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
PubChem CID106115691
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ccccc1S(=O)(=O)CCC
InChIInChI=1S/C16H27NO3S/c1-3-7-14(10-11-18)13-17-15-8-5-6-9-16(15)21(19,20)12-4-2/h5-6,8-9,14,17-18H,3-4,7,10-13H2,1-2H3
InChIKeyACTFOJMTSZMCRH-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
CID 95975669
N-ethyl-2-propylsulfonylaniline
CID 43453634
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
CID 107159216
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
CID 65027838
2,2-difluoro-3-(2-propylsulfonylanilino)propan-1-ol
CID 106172244
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
3-[2-(2-hydroxyethyl)pentylamino]pyridine-2-carboxylic acid
CID 106115965
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol?
The IUPAC name of 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol (CID 106115691) is 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol.
What is the SMILES notation for 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol?
The canonical SMILES for 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol is CCCC(CCO)CNc1ccccc1S(=O)(=O)CCC.
What is the InChIKey of 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol?
The InChIKey is ACTFOJMTSZMCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-3-7-14(10-11-18)13-17-15-8-5-6-9-16(15)21(19,20)12-4-2/h5-6,8-9,14,17-18H,3-4,7,10-13H2,1-2H3.
What are the key properties of 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol?
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol has a molecular weight of 313.46 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propylsulfonylanilino)methyl]hexan-1-ol is sourced from PubChem (CID 106115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).