N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide

C13H17NO3S — CID 129012496

IUPACN-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=CCC[C@@H]2O)cc1
InChIInChI=1S/C13H17NO3S/c1-10-6-8-11(9-7-10)18(16,17)14-12-4-2-3-5-13(12)15/h2,4,6-9,12-15H,3,5H2,1H3/t12-,13+/m1/s1
InChIKeyBVLQHNHKBYHNET-OLZOCXBDSA-N
MW267.35 g/mol
LogP1.35
Rot. Bonds3

About N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide

N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide (PubChem CID 129012496) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
PubChem CID129012496
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2C=CCC[C@@H]2O)cc1
InChIInChI=1S/C13H17NO3S/c1-10-6-8-11(9-7-10)18(16,17)14-12-4-2-3-5-13(12)15/h2,4,6-9,12-15H,3,5H2,1H3/t12-,13+/m1/s1
InChIKeyBVLQHNHKBYHNET-OLZOCXBDSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.35
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-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide (CID 129012496) is N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2C=CCC[C@@H]2O)cc1.
What is the InChIKey of N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is BVLQHNHKBYHNET-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-6-8-11(9-7-10)18(16,17)14-12-4-2-3-5-13(12)15/h2,4,6-9,12-15H,3,5H2,1H3/t12-,13+/m1/s1.
What are the key properties of N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide?
N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 129012496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).