4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide

C23H33N3O2S — CID 71040425

About 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 71040425) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 71040425
• Molecular Formula: C23H33N3O2S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.23
• IUPAC Name: 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide
• SMILES: CC1=C(C)[C@@H](N2CC=CC2)CC=C1NC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1
• InChI: InChI=1S/C23H33N3O2S/c1-16-17(2)21(26-14-6-7-15-26)13-12-20(16)24-22(27)18-8-10-19(11-9-18)25-29(28)23(3,4)5/h6-8,10-12,18,21,25H,9,13-15H2,1-5H3,(H,24,27)/t18?,21-,29?/m0/s1
• InChIKey: GIJWLOBPCCMGQX-HQCZGFLDSA-N
• XLogP: 3.48
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide (CID 71040425) is 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide is CC1=C(C)[C@@H](N2CC=CC2)CC=C1NC(=O)C1C=CC(NS(=O)C(C)(C)C)=CC1.

What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is GIJWLOBPCCMGQX-HQCZGFLDSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-16-17(2)21(26-14-6-7-15-26)13-12-20(16)24-22(27)18-8-10-19(11-9-18)25-29(28)23(3,4)5/h6-8,10-12,18,21,25H,9,13-15H2,1-5H3,(H,24,27)/t18?,21-,29?/m0/s1.

What are the key properties of 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide?

4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 415.60 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 4-(tert-butylsulfinylamino)-N-[(4S)-4-(2,5-dihydropyrrol-1-yl)-5,6-dimethylcyclohexa-1,5-dien-1-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 71040425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).