N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide

C20H22FNO3S — CID 154719290

IUPACN-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCC=C[C@@H]2[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO3S/c1-14-6-12-17(13-7-14)26(24,25)22-19-5-3-2-4-18(19)20(23)15-8-10-16(21)11-9-15/h2,4,6-13,18-20,22-23H,3,5H2,1H3/t18-,19-,20+/m0/s1
InChIKeyXZMHWAUCZYLMMQ-SLFFLAALSA-N
MW375.47 g/mol
LogP3.48
Rot. Bonds5

About N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide

N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide (PubChem CID 154719290) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide
PubChem CID154719290
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC NameN-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CCC=C[C@@H]2[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO3S/c1-14-6-12-17(13-7-14)26(24,25)22-19-5-3-2-4-18(19)20(23)15-8-10-16(21)11-9-15/h2,4,6-13,18-20,22-23H,3,5H2,1H3/t18-,19-,20+/m0/s1
InChIKeyXZMHWAUCZYLMMQ-SLFFLAALSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide (CID 154719290) is N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CCC=C[C@@H]2[C@H](O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is XZMHWAUCZYLMMQ-SLFFLAALSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-14-6-12-17(13-7-14)26(24,25)22-19-5-3-2-4-18(19)20(23)15-8-10-16(21)11-9-15/h2,4,6-13,18-20,22-23H,3,5H2,1H3/t18-,19-,20+/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 375.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclohex-3-en-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154719290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).