2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide

C18H31NO3S — CID 140550987

IUPAC2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
SMILESCCCCCCC(O)[C@H](c1ccccc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C18H31NO3S/c1-4-6-7-8-12-16(20)18(14(3)5-2)15-11-9-10-13-17(15)23(19,21)22/h9-11,13-14,16,18,20H,4-8,12H2,1-3H3,(H2,19,21,22)/t14-,16?,18-/m0/s1
InChIKeyOLAWBLUUDSXZKH-NIQRUEKDSA-N
MW341.52 g/mol
LogP3.80
Rot. Bonds10

About 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide

2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide (PubChem CID 140550987) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
PubChem CID140550987
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide
SMILESCCCCCCC(O)[C@H](c1ccccc1S(N)(=O)=O)[C@@H](C)CC
InChIInChI=1S/C18H31NO3S/c1-4-6-7-8-12-16(20)18(14(3)5-2)15-11-9-10-13-17(15)23(19,21)22/h9-11,13-14,16,18,20H,4-8,12H2,1-3H3,(H2,19,21,22)/t14-,16?,18-/m0/s1
InChIKeyOLAWBLUUDSXZKH-NIQRUEKDSA-N
XLogP3.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
CID 140551000
2-[(3S,4S)-5-hydroxy-3,7-dimethyloct-6-en-4-yl]benzenesulfonamide
CID 140550981
2-[(2S,3S)-1-hydroxy-3-methyloctan-2-yl]benzenesulfonamide
CID 140551026
2-(3-chloropentan-2-yl)benzenesulfonamide
CID 63562150
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
2-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 167679845
2-(3-oxopentan-2-yl)benzenesulfonamide
CID 63549984
sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
2-nonylbenzenesulfonamide
CID 70447042
decyl 2-sulfamoylbenzoate
CID 139665617
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide?
The IUPAC name of 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide (CID 140550987) is 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide?
The canonical SMILES for 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide is CCCCCCC(O)[C@H](c1ccccc1S(N)(=O)=O)[C@@H](C)CC.
What is the InChIKey of 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide?
The InChIKey is OLAWBLUUDSXZKH-NIQRUEKDSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-4-6-7-8-12-16(20)18(14(3)5-2)15-11-9-10-13-17(15)23(19,21)22/h9-11,13-14,16,18,20H,4-8,12H2,1-3H3,(H2,19,21,22)/t14-,16?,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide?
2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide has a molecular weight of 341.52 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-5-hydroxy-3-methylundecan-4-yl]benzenesulfonamide is sourced from PubChem (CID 140550987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).