N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide

C21H25N5O3S — CID 53377641

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIInChI=1S/C21H25N5O3S/c1-30(28,29)17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyIHQXTCNWACYBMJ-IBGZPJMESA-N
MW427.53 g/mol
LogP2.75
Rot. Bonds6

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide (PubChem CID 53377641) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide
PubChem CID53377641
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1
InChIInChI=1S/C21H25N5O3S/c1-30(28,29)17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyIHQXTCNWACYBMJ-IBGZPJMESA-N
XLogP2.75
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(cyclopropanecarbonylamino)benzamide
CID 53377644
N-[(1S)-1-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-1-cyclohexylethyl]benzamide
CID 16090561
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-5-phenylthiophene-3-carboxamide
CID 71450701
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-sulfamoylbenzamide
CID 53377643
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methanesulfonamido)benzamide
CID 53377646
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide
CID 53377752
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53377976
4-acetamido-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
CID 53378078
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(trifluoromethyl)benzamide
CID 53378082
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-methylbenzamide
CID 53378920
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide
CID 53378922
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-fluorobenzamide
CID 53378924

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide (CID 53377641) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)c1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide?
The InChIKey is IHQXTCNWACYBMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-30(28,29)17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methylsulfonylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 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]-3-methylsulfonylbenzamide is sourced from PubChem (CID 53377641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).