S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

C30H29N7O7S2 — CID 22955813

About S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (PubChem CID 22955813) has the molecular formula C30H29N7O7S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

Molecular Properties

• Compound Name: S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
• PubChem CID: 22955813
• Molecular Formula: C30H29N7O7S2
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.16
• IUPAC Name: S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
• SMILES: CC(C)N(Cc1cc([N+](=O)[O-])ccc1OC(c1ccc(NS(C)(=O)=O)cc1)c1ccco1)C(=O)Sc1nnnn1-c1ccccc1
• InChI: InChI=1S/C30H29N7O7S2/c1-20(2)35(30(38)45-29-31-33-34-36(29)24-8-5-4-6-9-24)19-22-18-25(37(39)40)15-16-26(22)44-28(27-10-7-17-43-27)21-11-13-23(14-12-21)32-46(3,41)42/h4-18,20,28,32H,19H2,1-3H3
• InChIKey: ZRVLRSDVYQJMJO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 175.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (CID 22955813) is S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

What is the SMILES notation for S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The canonical SMILES for S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is CC(C)N(Cc1cc([N+](=O)[O-])ccc1OC(c1ccc(NS(C)(=O)=O)cc1)c1ccco1)C(=O)Sc1nnnn1-c1ccccc1.

What is the InChIKey of S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

The InChIKey is ZRVLRSDVYQJMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O7S2/c1-20(2)35(30(38)45-29-31-33-34-36(29)24-8-5-4-6-9-24)19-22-18-25(37(39)40)15-16-26(22)44-28(27-10-7-17-43-27)21-11-13-23(14-12-21)32-46(3,41)42/h4-18,20,28,32H,19H2,1-3H3.

What are the key properties of S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?

S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate has a molecular weight of 663.74 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 22955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).