2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide

C21H31NO4S — CID 165175772

IUPAC2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C21H31NO4S/c1-7-8-15-12-18(23)19(20(24)21(15)27(25,26)22(5)6)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,7-10H2,1,3-6H3/t16-,17+/m0/s1
InChIKeyFVRRLJHZXKSQPG-DLBZAZTESA-N
MW393.55 g/mol
LogP4.32
Rot. Bonds6

About 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide

2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide (PubChem CID 165175772) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
PubChem CID165175772
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(S(=O)(=O)N(C)C)c1O
InChIInChI=1S/C21H31NO4S/c1-7-8-15-12-18(23)19(20(24)21(15)27(25,26)22(5)6)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,7-10H2,1,3-6H3/t16-,17+/m0/s1
InChIKeyFVRRLJHZXKSQPG-DLBZAZTESA-N
XLogP4.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide?
The IUPAC name of 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide (CID 165175772) is 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide.
What is the SMILES notation for 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide?
The canonical SMILES for 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(S(=O)(=O)N(C)C)c1O.
What is the InChIKey of 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide?
The InChIKey is FVRRLJHZXKSQPG-DLBZAZTESA-N. The full InChI is InChI=1S/C21H31NO4S/c1-7-8-15-12-18(23)19(20(24)21(15)27(25,26)22(5)6)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,7-10H2,1,3-6H3/t16-,17+/m0/s1.
What are the key properties of 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide?
2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide is sourced from PubChem (CID 165175772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).