1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid

C28H31ClN2O3S — CID 143638892

About 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid

1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 143638892) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid
• PubChem CID: 143638892
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid
• SMILES: CC1=CC(SNc2cccc(-c3cc(C)c(C(=O)NC4(C(=O)O)CCC4)c(C)c3)c2)C(C)C=C1Cl
• InChI: InChI=1S/C28H31ClN2O3S/c1-16-14-24(17(2)13-23(16)29)35-31-22-8-5-7-20(15-22)21-11-18(3)25(19(4)12-21)26(32)30-28(27(33)34)9-6-10-28/h5,7-8,11-15,17,24,31H,6,9-10H2,1-4H3,(H,30,32)(H,33,34)
• InChIKey: PJHQKZABKKJHFO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid (CID 143638892) is 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid is CC1=CC(SNc2cccc(-c3cc(C)c(C(=O)NC4(C(=O)O)CCC4)c(C)c3)c2)C(C)C=C1Cl.

What is the InChIKey of 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid?

The InChIKey is PJHQKZABKKJHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-16-14-24(17(2)13-23(16)29)35-31-22-8-5-7-20(15-22)21-11-18(3)25(19(4)12-21)26(32)30-28(27(33)34)9-6-10-28/h5,7-8,11-15,17,24,31H,6,9-10H2,1-4H3,(H,30,32)(H,33,34).

What are the key properties of 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid?

1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 511.09 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[(4-chloro-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 143638892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).