N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide

C21H26N6O3S — CID 53377646

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H26N6O3S/c1-31(29,30)25-17-9-7-16(8-10-17)20(28)23-19(15-5-3-2-4-6-15)18-13-27(26-24-18)21(14-22)11-12-21/h7-10,13,15,19,25H,2-6,11-12H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyLEJPURARQARCKD-IBGZPJMESA-N
MW442.55 g/mol
LogP2.71
Rot. Bonds7

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide (PubChem CID 53377646) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide
PubChem CID53377646
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H26N6O3S/c1-31(29,30)25-17-9-7-16(8-10-17)20(28)23-19(15-5-3-2-4-6-15)18-13-27(26-24-18)21(14-22)11-12-21/h7-10,13,15,19,25H,2-6,11-12H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyLEJPURARQARCKD-IBGZPJMESA-N
XLogP2.71
TPSA129.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide (CID 53377646) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is LEJPURARQARCKD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-31(29,30)25-17-9-7-16(8-10-17)20(28)23-19(15-5-3-2-4-6-15)18-13-27(26-24-18)21(14-22)11-12-21/h7-10,13,15,19,25H,2-6,11-12H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 442.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 53377646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).