N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide

C17H23N3O2S — CID 3801620

IUPACN,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C17H23N3O2S/c1-4-17(2,3)15-7-9-16(10-8-15)23(21,22)20(13-5-11-18)14-6-12-19/h7-10H,4-6,13-14H2,1-3H3
InChIKeyYSHCOOUSZXVOAZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.19
Rot. Bonds8

About N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide

N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 3801620) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID3801620
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C17H23N3O2S/c1-4-17(2,3)15-7-9-16(10-8-15)23(21,22)20(13-5-11-18)14-6-12-19/h7-10H,4-6,13-14H2,1-3H3
InChIKeyYSHCOOUSZXVOAZ-UHFFFAOYSA-N
XLogP3.19
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3694274
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
4-(bromomethyl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 65479793
4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3480817
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
3-amino-N-(2-cyanoethyl)-N-ethyl-4-hydroxybenzenesulfonamide
CID 61138706
4-amino-N,N-bis(2-cyanoethyl)-3-methoxybenzenesulfonamide
CID 81440816
N-(2-cyanoethyl)-N-ethyl-3,4-dimethoxybenzenesulfonamide
CID 39419244
3-chloro-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 3731501
4-(1,3-benzothiazol-2-yl)-N,N-bis(2-cyanoethyl)benzenesulfonamide
CID 2316500
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide (CID 3801620) is N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is YSHCOOUSZXVOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-17(2,3)15-7-9-16(10-8-15)23(21,22)20(13-5-11-18)14-6-12-19/h7-10H,4-6,13-14H2,1-3H3.
What are the key properties of N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 3801620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).