methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

C19H18Cl2N2O5S — CID 38238302

IUPACmethyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O5S/c1-28-19(25)15-10-12(4-6-17(15)21)22-18(24)14-11-13(5-7-16(14)20)29(26,27)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyPEGPNFWTNJOQNC-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 38238302) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
PubChem CID38238302
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Namemethyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O5S/c1-28-19(25)15-10-12(4-6-17(15)21)22-18(24)14-11-13(5-7-16(14)20)29(26,27)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24)
InChIKeyPEGPNFWTNJOQNC-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
CID 28634134
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
2-chloro-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55389383
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
2-chloro-N-(4-chloro-3-cyanophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55480384
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (CID 38238302) is methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is PEGPNFWTNJOQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c1-28-19(25)15-10-12(4-6-17(15)21)22-18(24)14-11-13(5-7-16(14)20)29(26,27)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,24).
What are the key properties of methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 457.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 38238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).