N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide

C15H18ClN3O4S2 — CID 146211737

IUPACN-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C15H18ClN3O4S2/c1-2-24(20,21)18-10-13-4-3-7-19(11-13)25(22,23)15-6-5-12(9-17)8-14(15)16/h2,5-6,8,13,18H,1,3-4,7,10-11H2
InChIKeyJJIVRQIUNTUZKJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.68
Rot. Bonds6

About N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide

N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211737) has the molecular formula C15H18ClN3O4S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211737
Molecular FormulaC15H18ClN3O4S2
Molecular Weight403.91 g/mol
Exact Mass403.04
IUPAC NameN-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C15H18ClN3O4S2/c1-2-24(20,21)18-10-13-4-3-7-19(11-13)25(22,23)15-6-5-12(9-17)8-14(15)16/h2,5-6,8,13,18H,1,3-4,7,10-11H2
InChIKeyJJIVRQIUNTUZKJ-UHFFFAOYSA-N
XLogP1.68
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211749
N-[[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210402
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
CID 124734957
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide (CID 146211737) is N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is JJIVRQIUNTUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S2/c1-2-24(20,21)18-10-13-4-3-7-19(11-13)25(22,23)15-6-5-12(9-17)8-14(15)16/h2,5-6,8,13,18H,1,3-4,7,10-11H2.
What are the key properties of N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide?
N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 403.91 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-cyanophenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).