4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H18Cl3N3O4S — CID 25498510

IUPAC4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3N3O4S/c20-13-4-6-14(21)16(10-13)24-18(26)11-23-19(27)12-3-5-15(22)17(9-12)30(28,29)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,23,27)(H,24,26)
InChIKeyOKSHRJUIDPVJPI-UHFFFAOYSA-N
MW490.80 g/mol
LogP3.80
Rot. Bonds6

About 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 25498510) has the molecular formula C19H18Cl3N3O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID25498510
Molecular FormulaC19H18Cl3N3O4S
Molecular Weight490.80 g/mol
Exact Mass489.01
IUPAC Name4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3N3O4S/c20-13-4-6-14(21)16(10-13)24-18(26)11-23-19(27)12-3-5-15(22)17(9-12)30(28,29)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,23,27)(H,24,26)
InChIKeyOKSHRJUIDPVJPI-UHFFFAOYSA-N
XLogP3.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 26893607
N-(2,5-dichlorophenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 55345481
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 42905167
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 25498510) is 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OKSHRJUIDPVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O4S/c20-13-4-6-14(21)16(10-13)24-18(26)11-23-19(27)12-3-5-15(22)17(9-12)30(28,29)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8,11H2,(H,23,27)(H,24,26).
What are the key properties of 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 490.80 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25498510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).