[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H27ClN2O5S — CID 30478014

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(Cl)c1
InChIInChI=1S/C23H27ClN2O5S/c1-15-8-10-26(11-9-15)32(29,30)19-6-4-18(5-7-19)23(28)31-14-21(27)25-22-17(3)12-16(2)13-20(22)24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyIDLCIJWUSDGROJ-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.17
Rot. Bonds6

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 30478014) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID30478014
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(Cl)c1
InChIInChI=1S/C23H27ClN2O5S/c1-15-8-10-26(11-9-15)32(29,30)19-6-4-18(5-7-19)23(28)31-14-21(27)25-22-17(3)12-16(2)13-20(22)24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyIDLCIJWUSDGROJ-UHFFFAOYSA-N
XLogP4.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
N-(2-chloro-4,6-dimethylphenyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42908081
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 8018276
N-(2-chloro-4,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4004468
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 30478014) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is IDLCIJWUSDGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-15-8-10-26(11-9-15)32(29,30)19-6-4-18(5-7-19)23(28)31-14-21(27)25-22-17(3)12-16(2)13-20(22)24/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 30478014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).