4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide

C28H36N2O4S — CID 20637778

IUPAC4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
SMILESC=CCC1c2ccc(OC)cc2CC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H36N2O4S/c1-3-7-26-25-16-15-23(34-2)18-22(25)14-17-27(26)30-28(31)21-12-10-20(11-13-21)19-29-35(32,33)24-8-5-4-6-9-24/h3-6,8-9,15-16,18,20-21,26-27,29H,1,7,10-14,17,19H2,2H3,(H,30,31)/t20?,21?,26?,27-/m1/s1
InChIKeyFHKYGUKAHRWFLD-RXXXSIFWSA-N
MW496.67 g/mol
LogP4.57
Rot. Bonds9

About 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide (PubChem CID 20637778) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
PubChem CID20637778
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
SMILESC=CCC1c2ccc(OC)cc2CC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C28H36N2O4S/c1-3-7-26-25-16-15-23(34-2)18-22(25)14-17-27(26)30-28(31)21-12-10-20(11-13-21)19-29-35(32,33)24-8-5-4-6-9-24/h3-6,8-9,15-16,18,20-21,26-27,29H,1,7,10-14,17,19H2,2H3,(H,30,31)/t20?,21?,26?,27-/m1/s1
InChIKeyFHKYGUKAHRWFLD-RXXXSIFWSA-N
XLogP4.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.57
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 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide (CID 20637778) is 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide is C=CCC1c2ccc(OC)cc2CC[C@H]1NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The InChIKey is FHKYGUKAHRWFLD-RXXXSIFWSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-3-7-26-25-16-15-23(34-2)18-22(25)14-17-27(26)30-28(31)21-12-10-20(11-13-21)19-29-35(32,33)24-8-5-4-6-9-24/h3-6,8-9,15-16,18,20-21,26-27,29H,1,7,10-14,17,19H2,2H3,(H,30,31)/t20?,21?,26?,27-/m1/s1.
What are the key properties of 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide has a molecular weight of 496.67 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamidomethyl)-N-[(2R)-6-methoxy-1-prop-2-enyl-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20637778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).