4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide

C16H17N5O2S — CID 122317623

IUPAC4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C16H17N5O2S/c17-11-13-3-5-14(6-4-13)24(22,23)19-12-15-18-8-7-16(20-15)21-9-1-2-10-21/h3-8,19H,1-2,9-10,12H2
InChIKeyJVUFNAOCQYOZEP-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.43
Rot. Bonds5

About 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide

4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide (PubChem CID 122317623) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
PubChem CID122317623
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1
InChIInChI=1S/C16H17N5O2S/c17-11-13-3-5-14(6-4-13)24(22,23)19-12-15-18-8-7-16(20-15)21-9-1-2-10-21/h3-8,19H,1-2,9-10,12H2
InChIKeyJVUFNAOCQYOZEP-UHFFFAOYSA-N
XLogP1.43
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 72718077
4-cyano-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353301
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966599
2,4,5-trimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966578
2,4,6-trimethyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966700
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
4-ethoxy-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966800
3-acetyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318630
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
1-methyl-2-propan-2-yl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]imidazole-4-sulfonamide
CID 122317619
4-methoxy-2,5-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 91966585
5-fluoro-2-methoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318624

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide (CID 122317623) is 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is JVUFNAOCQYOZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c17-11-13-3-5-14(6-4-13)24(22,23)19-12-15-18-8-7-16(20-15)21-9-1-2-10-21/h3-8,19H,1-2,9-10,12H2.
What are the key properties of 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide?
4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 343.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).