N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C43H54N8O6S2 — CID 90857037

IUPACN-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1ccc(NS(C)(=O)=O)cc1.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C35H43N7O4S.C8H11NO2S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26;1-7-3-5-8(6-4-7)9-12(2,10)11/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3;3-6,9H,1-2H3/b38-34+;
InChIKeyFCFPNMPPTNVMEG-XPVOFEIOSA-N
MW843.09 g/mol
LogP7.14
Rot. Bonds12

About N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90857037) has the molecular formula C43H54N8O6S2 and a molecular weight of 843.09 g/mol. Its IUPAC name is N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound NameN-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID90857037
Molecular FormulaC43H54N8O6S2
Molecular Weight843.09 g/mol
Exact Mass842.36
IUPAC NameN-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCc1ccc(NS(C)(=O)=O)cc1.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C35H43N7O4S.C8H11NO2S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26;1-7-3-5-8(6-4-7)9-12(2,10)11/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3;3-6,9H,1-2H3/b38-34+;
InChIKeyFCFPNMPPTNVMEG-XPVOFEIOSA-N
XLogP7.14
TPSA169.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90857037) is N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is Cc1ccc(NS(C)(=O)=O)cc1.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(CC)CCNS(C)(=O)=O)cc1C.
What is the InChIKey of N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FCFPNMPPTNVMEG-XPVOFEIOSA-N. The full InChI is InChI=1S/C35H43N7O4S.C8H11NO2S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26;1-7-3-5-8(6-4-7)9-12(2,10)11/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3;3-6,9H,1-2H3/b38-34+;.
What are the key properties of N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 843.09 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)methanesulfonamide;(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90857037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).