N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C23H39NO3S — CID 101383348

IUPACN-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESC=C(CCCC)C(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H39NO3S/c1-9-10-11-18(8)22(14-25)24-28(26,27)23-20(16(4)5)12-19(15(2)3)13-21(23)17(6)7/h12-13,15-17,22,24-25H,8-11,14H2,1-7H3
InChIKeyNWIOYCSXKKFJOI-UHFFFAOYSA-N
MW409.64 g/mol
LogP5.44
Rot. Bonds11

About N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 101383348) has the molecular formula C23H39NO3S and a molecular weight of 409.64 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID101383348
Molecular FormulaC23H39NO3S
Molecular Weight409.64 g/mol
Exact Mass409.27
IUPAC NameN-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESC=C(CCCC)C(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H39NO3S/c1-9-10-11-18(8)22(14-25)24-28(26,27)23-20(16(4)5)12-19(15(2)3)13-21(23)17(6)7/h12-13,15-17,22,24-25H,8-11,14H2,1-7H3
InChIKeyNWIOYCSXKKFJOI-UHFFFAOYSA-N
XLogP5.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamide
CID 688331
N-(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide
CID 2836113
(S)-2-[[(4-methylphenyl)sulfonyl]amino]-1-hexanol
CID 44575064
4-tert-butyl-N-[4-(2-hydroxyethyl)cyclohexyl]benzenesulfonamide
CID 56941568
N-[4-(2-hydroxyethyl)cyclohexyl]-4-phenylbenzenesulfonamide
CID 56941569
N-(1-methoxypropan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 2904448
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 25263445
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methylbenzenesulfonamide
CID 44575066
N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 5155581
(2-Hydroxyethyl){[2,4,6-tris(methylethyl)phenyl]sulfonyl}amine
CID 2057508
N-[(1S,2R)-3-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 89734605
N-[(1R,2R)-2-hydroxycycloheptyl]-2,4-dimethylbenzenesulfonamide
CID 132357787

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 101383348) is N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is C=C(CCCC)C(CO)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is NWIOYCSXKKFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3S/c1-9-10-11-18(8)22(14-25)24-28(26,27)23-20(16(4)5)12-19(15(2)3)13-21(23)17(6)7/h12-13,15-17,22,24-25H,8-11,14H2,1-7H3.
What are the key properties of N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 409.64 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 101383348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).