1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide

C13H17N3O2S — CID 61126630

IUPAC1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O2S/c14-7-2-8-16(13-5-6-13)19(17,18)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-6,8,10,15H2
InChIKeyDGBHUYRRUMTMKC-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.48
Rot. Bonds6

About 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide

1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide (PubChem CID 61126630) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide
PubChem CID61126630
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide
SMILESN#CCCN(C1CC1)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O2S/c14-7-2-8-16(13-5-6-13)19(17,18)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-6,8,10,15H2
InChIKeyDGBHUYRRUMTMKC-UHFFFAOYSA-N
XLogP1.48
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
1-(3-aminophenyl)-N-cyclohexyl-N-methylmethanesulfonamide
CID 43255876
N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
CID 43460760
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
1-[3-(aminomethyl)phenyl]-N-cyclopropyl-N-(3-methylbutyl)methanesulfonamide
CID 78973614
1-(3-cyanophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)methanesulfonamide
CID 102847448
1-(3-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]methanesulfonamide
CID 62975336
1-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)methanesulfonamide
CID 82741380
N-[(3-bromophenyl)methyl]-1-(3-cyanophenyl)-N-cyclopropylmethanesulfonamide
CID 78862454
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 82843646
2-amino-N-(2-cyanoethyl)-N-cyclopropylpyridine-3-sulfonamide
CID 62159326
N-(4-aminocyclohexyl)-1-(3-cyanophenyl)-N-methylmethanesulfonamide
CID 79113614

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide (CID 61126630) is 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide is N#CCCN(C1CC1)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide?
The InChIKey is DGBHUYRRUMTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-7-2-8-16(13-5-6-13)19(17,18)10-11-3-1-4-12(15)9-11/h1,3-4,9,13H,2,5-6,8,10,15H2.
What are the key properties of 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide?
1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(2-cyanoethyl)-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 61126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).