N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide

C16H25N3O2S2 — CID 163952844

IUPACN-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CSC)CC(C)(C)CCC#N)c1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,9-6-10-17)12-19(13-22-4)23(20,21)15-8-5-7-14(11-15)18-3/h5,7-8,11,18H,6,9,12-13H2,1-4H3
InChIKeySAVCUZQZQLWUNP-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.37
Rot. Bonds9

About N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide

N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 163952844) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID163952844
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC NameN-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide
SMILESCNc1cccc(S(=O)(=O)N(CSC)CC(C)(C)CCC#N)c1
InChIInChI=1S/C16H25N3O2S2/c1-16(2,9-6-10-17)12-19(13-22-4)23(20,21)15-8-5-7-14(11-15)18-3/h5,7-8,11,18H,6,9,12-13H2,1-4H3
InChIKeySAVCUZQZQLWUNP-UHFFFAOYSA-N
XLogP3.37
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)-ethylsulfamoyl]phenyl]-N-methylcarbamate;ethane
CID 142012065
N-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 114263597
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 59093387
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(3-acetamidophenyl)sulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57364590
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
3-(methylamino)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 114263610
4,4-dimethyl-5-(3-methylanilino)pentanenitrile
CID 115671109
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;N-(6-amino-2,2-dimethylhexyl)-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
CID 158023232
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
3-(bromomethylsulfonylamino)-N,N-diethylbenzenesulfonamide
CID 83084844

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide (CID 163952844) is N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide is CNc1cccc(S(=O)(=O)N(CSC)CC(C)(C)CCC#N)c1.
What is the InChIKey of N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is SAVCUZQZQLWUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-16(2,9-6-10-17)12-19(13-22-4)23(20,21)15-8-5-7-14(11-15)18-3/h5,7-8,11,18H,6,9,12-13H2,1-4H3.
What are the key properties of N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide?
N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 355.53 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,2-dimethylbutyl)-3-(methylamino)-N-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 163952844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).