N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide

C15H18N4O2S — CID 11067107

IUPACN-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
SMILESCC(=C(C#N)C#N)N(C)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N4O2S/c1-12-4-6-15(7-5-12)22(20,21)18-8-9-19(3)13(2)14(10-16)11-17/h4-7,18H,8-9H2,1-3H3
InChIKeyYWPXPIOKMZIFDA-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.53
Rot. Bonds6

About N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide

N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 11067107) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID11067107
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
SMILESCC(=C(C#N)C#N)N(C)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18N4O2S/c1-12-4-6-15(7-5-12)22(20,21)18-8-9-19(3)13(2)14(10-16)11-17/h4-7,18H,8-9H2,1-3H3
InChIKeyYWPXPIOKMZIFDA-UHFFFAOYSA-N
XLogP1.53
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-propan-2-ylacetamide
CID 113052047
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
3-amino-N,2-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 120501754
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755
4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
CID 122023077
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
2-(2-methoxyethylamino)-N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 119807198
(2S)-2-amino-N,4-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pentanamide;hydrochloride
CID 119807203
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide (CID 11067107) is N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide is CC(=C(C#N)C#N)N(C)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YWPXPIOKMZIFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-12-4-6-15(7-5-12)22(20,21)18-8-9-19(3)13(2)14(10-16)11-17/h4-7,18H,8-9H2,1-3H3.
What are the key properties of N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11067107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).