2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide

C14H18N4O3S — CID 121398492

IUPAC2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
SMILESCC1(NS(=O)(=O)c2ccc(N)c(C(=O)NCCC#N)c2)CC1
InChIInChI=1S/C14H18N4O3S/c1-14(5-6-14)18-22(20,21)10-3-4-12(16)11(9-10)13(19)17-8-2-7-15/h3-4,9,18H,2,5-6,8,16H2,1H3,(H,17,19)
InChIKeyPMGXQOWHEGVVHK-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.74
Rot. Bonds6

About 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide

2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide (PubChem CID 121398492) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
PubChem CID121398492
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
SMILESCC1(NS(=O)(=O)c2ccc(N)c(C(=O)NCCC#N)c2)CC1
InChIInChI=1S/C14H18N4O3S/c1-14(5-6-14)18-22(20,21)10-3-4-12(16)11(9-10)13(19)17-8-2-7-15/h3-4,9,18H,2,5-6,8,16H2,1H3,(H,17,19)
InChIKeyPMGXQOWHEGVVHK-UHFFFAOYSA-N
XLogP0.74
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-cyanoethyl)-5-methoxybenzamide
CID 115412506
2-bromo-N-methyl-5-[(1-methylcyclopropyl)sulfamoyl]benzamide
CID 121398580
4-bromo-N-(2-cyanoethyl)-2-hydroxybenzamide
CID 55210646
3-amino-N-(3-cyanopropyl)naphthalene-2-carboxamide
CID 55101985
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
4-amino-N-(1-methylcyclohexyl)benzenesulfonamide
CID 55207677
[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate
CID 175096258
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
4-cyano-3-methyl-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 106833516
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide (CID 121398492) is 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide is CC1(NS(=O)(=O)c2ccc(N)c(C(=O)NCCC#N)c2)CC1.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide?
The InChIKey is PMGXQOWHEGVVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-14(5-6-14)18-22(20,21)10-3-4-12(16)11(9-10)13(19)17-8-2-7-15/h3-4,9,18H,2,5-6,8,16H2,1H3,(H,17,19).
What are the key properties of 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide?
2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide has a molecular weight of 322.39 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-5-[(1-methylcyclopropyl)sulfamoyl]benzamide is sourced from PubChem (CID 121398492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).