4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide

C23H19ClN2O4S — CID 52702742

IUPAC4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)ccc1Cl
InChIInChI=1S/C23H19ClN2O4S/c1-31(28,29)22-14-17(8-11-20(22)24)23(27)26-21-5-3-2-4-18(21)15-30-19-9-6-16(7-10-19)12-13-25/h2-11,14H,12,15H2,1H3,(H,26,27)
InChIKeySVLNBXQQLSAYGR-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.64
Rot. Bonds7

About 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide

4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide (PubChem CID 52702742) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide
PubChem CID52702742
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)ccc1Cl
InChIInChI=1S/C23H19ClN2O4S/c1-31(28,29)22-14-17(8-11-20(22)24)23(27)26-21-5-3-2-4-18(21)15-30-19-9-6-16(7-10-19)12-13-25/h2-11,14H,12,15H2,1H3,(H,26,27)
InChIKeySVLNBXQQLSAYGR-UHFFFAOYSA-N
XLogP4.64
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-5-ethylfuran-2-carboxamide
CID 55899603
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 55981754
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-phenylpyrazole-4-carboxamide
CID 55899094
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea
CID 78893561
4-chloro-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methylsulfonylbenzamide
CID 26678437
3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide
CID 55981884
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55899991
4-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methylsulfonylbenzamide
CID 55466634
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 56516786
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 26375346
methyl 2-[4-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-methylphenoxy]acetate
CID 55916102
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55899483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide (CID 52702742) is 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is SVLNBXQQLSAYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-31(28,29)22-14-17(8-11-20(22)24)23(27)26-21-5-3-2-4-18(21)15-30-19-9-6-16(7-10-19)12-13-25/h2-11,14H,12,15H2,1H3,(H,26,27).
What are the key properties of 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide?
4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 454.94 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 52702742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).