N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide

C14H17N3O3S — CID 115671890

IUPACN-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide
SMILESN#CCc1ccc(S(=O)(=O)NCCNC(=O)C2CC2)cc1
InChIInChI=1S/C14H17N3O3S/c15-8-7-11-1-5-13(6-2-11)21(19,20)17-10-9-16-14(18)12-3-4-12/h1-2,5-6,12,17H,3-4,7,9-10H2,(H,16,18)
InChIKeyWFVQESUCNAJYCP-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.56
Rot. Bonds7

About N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide

N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide (PubChem CID 115671890) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide
PubChem CID115671890
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide
SMILESN#CCc1ccc(S(=O)(=O)NCCNC(=O)C2CC2)cc1
InChIInChI=1S/C14H17N3O3S/c15-8-7-11-1-5-13(6-2-11)21(19,20)17-10-9-16-14(18)12-3-4-12/h1-2,5-6,12,17H,3-4,7,9-10H2,(H,16,18)
InChIKeyWFVQESUCNAJYCP-UHFFFAOYSA-N
XLogP0.56
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672481
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145197
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145158
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]cyclohexanecarboxamide
CID 108571108
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 79185566
4-(cyanomethyl)-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270235
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]cyclohexanecarboxamide
CID 108571113
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
CID 79184919

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide (CID 115671890) is N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide is N#CCc1ccc(S(=O)(=O)NCCNC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide?
The InChIKey is WFVQESUCNAJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-8-7-11-1-5-13(6-2-11)21(19,20)17-10-9-16-14(18)12-3-4-12/h1-2,5-6,12,17H,3-4,7,9-10H2,(H,16,18).
What are the key properties of N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide?
N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide has a molecular weight of 307.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(cyanomethyl)phenyl]sulfonylamino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 115671890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).