4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide

C18H27ClN2O3S — CID 143563014

IUPAC4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)C1(C)C=CC(C(=O)NC2CC(S(N)(=O)=O)C=CC2Cl)=CC1
InChIInChI=1S/C18H27ClN2O3S/c1-17(2,3)18(4)9-7-12(8-10-18)16(22)21-15-11-13(25(20,23)24)5-6-14(15)19/h5-9,13-15H,10-11H2,1-4H3,(H,21,22)(H2,20,23,24)
InChIKeyORTJFYGZVVVMHN-UHFFFAOYSA-N
MW386.95 g/mol
LogP2.63
Rot. Bonds3

About 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide

4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 143563014) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID143563014
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)C1(C)C=CC(C(=O)NC2CC(S(N)(=O)=O)C=CC2Cl)=CC1
InChIInChI=1S/C18H27ClN2O3S/c1-17(2,3)18(4)9-7-12(8-10-18)16(22)21-15-11-13(25(20,23)24)5-6-14(15)19/h5-9,13-15H,10-11H2,1-4H3,(H,21,22)(H2,20,23,24)
InChIKeyORTJFYGZVVVMHN-UHFFFAOYSA-N
XLogP2.63
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide (CID 143563014) is 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide is CC(C)(C)C1(C)C=CC(C(=O)NC2CC(S(N)(=O)=O)C=CC2Cl)=CC1.
What is the InChIKey of 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is ORTJFYGZVVVMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-17(2,3)18(4)9-7-12(8-10-18)16(22)21-15-11-13(25(20,23)24)5-6-14(15)19/h5-9,13-15H,10-11H2,1-4H3,(H,21,22)(H2,20,23,24).
What are the key properties of 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide?
4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 386.95 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-chloro-5-sulfamoylcyclohex-3-en-1-yl)-4-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 143563014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).