N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide

C22H29NO3S — CID 10667955

IUPACN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
SMILESCC(C)=CCCN([C@H](CO)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-18(2)8-7-15-23(21(17-24)16-20-9-5-4-6-10-20)27(25,26)22-13-11-19(3)12-14-22/h4-6,8-14,21,24H,7,15-17H2,1-3H3/t21-/m0/s1
InChIKeyFBYQQHWEMDEPOL-NRFANRHFSA-N
MW387.55 g/mol
LogP3.95
Rot. Bonds9

About N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide (PubChem CID 10667955) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
PubChem CID10667955
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
SMILESCC(C)=CCCN([C@H](CO)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO3S/c1-18(2)8-7-15-23(21(17-24)16-20-9-5-4-6-10-20)27(25,26)22-13-11-19(3)12-14-22/h4-6,8-14,21,24H,7,15-17H2,1-3H3/t21-/m0/s1
InChIKeyFBYQQHWEMDEPOL-NRFANRHFSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-benzylimino-4-methylpentan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
CID 10813020
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10971835
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide (CID 10667955) is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide is CC(C)=CCCN([C@H](CO)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide?
The InChIKey is FBYQQHWEMDEPOL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-18(2)8-7-15-23(21(17-24)16-20-9-5-4-6-10-20)27(25,26)22-13-11-19(3)12-14-22/h4-6,8-14,21,24H,7,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide?
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide is sourced from PubChem (CID 10667955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).