N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide

C20H19ClN4O6S2 — CID 91360678

About N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide (PubChem CID 91360678) has the molecular formula C20H19ClN4O6S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
• PubChem CID: 91360678
• Molecular Formula: C20H19ClN4O6S2
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide
• SMILES: CS(=O)(=O)NC1(O)C=CC(c2ccccc2NC(=O)c2ccco2)=CC1(Cl)C(=S)NC(N)=O
• InChI: InChI=1S/C20H19ClN4O6S2/c1-33(29,30)25-20(28)9-8-12(11-19(20,21)17(32)24-18(22)27)13-5-2-3-6-14(13)23-16(26)15-7-4-10-31-15/h2-11,25,28H,1H3,(H,23,26)(H3,22,24,27,32)
• InChIKey: MXVUALPCCDQPDV-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 163.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide (CID 91360678) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide is CS(=O)(=O)NC1(O)C=CC(c2ccccc2NC(=O)c2ccco2)=CC1(Cl)C(=S)NC(N)=O.

What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?

The InChIKey is MXVUALPCCDQPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6S2/c1-33(29,30)25-20(28)9-8-12(11-19(20,21)17(32)24-18(22)27)13-5-2-3-6-14(13)23-16(26)15-7-4-10-31-15/h2-11,25,28H,1H3,(H,23,26)(H3,22,24,27,32).

What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide?

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-(methanesulfonamido)cyclohexa-1,5-dien-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 91360678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).