N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide

C16H17N3O3S — CID 4825697

IUPACN-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-22-15-5-7-16(8-6-15)23(20,21)19(11-3-9-17)13-14-4-2-10-18-12-14/h2,4-8,10,12H,3,11,13H2,1H3
InChIKeySWUUNSYTXIREKH-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.19
Rot. Bonds7

About N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 4825697) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID4825697
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1
InChIInChI=1S/C16H17N3O3S/c1-22-15-5-7-16(8-6-15)23(20,21)19(11-3-9-17)13-14-4-2-10-18-12-14/h2,4-8,10,12H,3,11,13H2,1H3
InChIKeySWUUNSYTXIREKH-UHFFFAOYSA-N
XLogP2.19
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47006481
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 42438893
8-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)naphthalene-1-sulfonamide
CID 3397020
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966384
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 4825697) is N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is SWUUNSYTXIREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-15-5-7-16(8-6-15)23(20,21)19(11-3-9-17)13-14-4-2-10-18-12-14/h2,4-8,10,12H,3,11,13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4825697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).