(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

C28H37N7O4S — CID 23521846

IUPAC(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3CCC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1
InChIInChI=1S/C28H37N7O4S/c1-7-34(13-12-30-40(6,37)38)21-9-10-23(18(3)15-21)31-27-25(22(16-29)26-33-32-20(5)35(26)27)28(36)39-24-11-8-17(2)14-19(24)4/h9-10,15,17,19,24,30H,7-8,11-14H2,1-6H3/b31-27-
InChIKeyOBEVXFAETKBMFP-QVTSOHHYSA-N
MW567.72 g/mol
LogP3.51
Rot. Bonds9

About (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (PubChem CID 23521846) has the molecular formula C28H37N7O4S and a molecular weight of 567.72 g/mol. Its IUPAC name is (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
PubChem CID23521846
Molecular FormulaC28H37N7O4S
Molecular Weight567.72 g/mol
Exact Mass567.26
IUPAC Name(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3CCC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1
InChIInChI=1S/C28H37N7O4S/c1-7-34(13-12-30-40(6,37)38)21-9-10-23(18(3)15-21)31-27-25(22(16-29)26-33-32-20(5)35(26)27)28(36)39-24-11-8-17(2)14-19(24)4/h9-10,15,17,19,24,30H,7-8,11-14H2,1-6H3/b31-27-
InChIKeyOBEVXFAETKBMFP-QVTSOHHYSA-N
XLogP3.51
TPSA142.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The IUPAC name of (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate (CID 23521846) is (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate.
What is the SMILES notation for (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The canonical SMILES for (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(C(=O)OC3CCC(C)CC3C)=C(C#N)c3nnc(C)n32)c(C)c1.
What is the InChIKey of (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
The InChIKey is OBEVXFAETKBMFP-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H37N7O4S/c1-7-34(13-12-30-40(6,37)38)21-9-10-23(18(3)15-21)31-27-25(22(16-29)26-33-32-20(5)35(26)27)28(36)39-24-11-8-17(2)14-19(24)4/h9-10,15,17,19,24,30H,7-8,11-14H2,1-6H3/b31-27-.
What are the key properties of (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate?
(2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate has a molecular weight of 567.72 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylcyclohexyl) 7-cyano-5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-3-methylpyrrolo[2,1-c][1,2,4]triazole-6-carboxylate is sourced from PubChem (CID 23521846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).