1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H21Cl2N3O5S — CID 119908446

IUPAC1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCC2C(=O)O)ccc1Cl.Cl
InChIInChI=1S/C15H20ClN3O5S.ClH/c1-18(2)25(23,24)13-8-10(5-6-11(13)16)17-14(20)9-19-7-3-4-12(19)15(21)22;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20)(H,21,22);1H
InChIKeyMQKTYLNIMWQJSH-UHFFFAOYSA-N
MW426.32 g/mol
LogP1.50
Rot. Bonds6

About 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908446) has the molecular formula C15H21Cl2N3O5S and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908446
Molecular FormulaC15H21Cl2N3O5S
Molecular Weight426.32 g/mol
Exact Mass425.06
IUPAC Name1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCC2C(=O)O)ccc1Cl.Cl
InChIInChI=1S/C15H20ClN3O5S.ClH/c1-18(2)25(23,24)13-8-10(5-6-11(13)16)17-14(20)9-19-7-3-4-12(19)15(21)22;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20)(H,21,22);1H
InChIKeyMQKTYLNIMWQJSH-UHFFFAOYSA-N
XLogP1.50
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908447
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908871
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
2-(azepan-1-ium-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
CID 7810608
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5243998
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8623314
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8976470
1-[2-oxo-2-(3-propan-2-ylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 43441925

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908446) is 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCCC2C(=O)O)ccc1Cl.Cl.
What is the InChIKey of 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is MQKTYLNIMWQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S.ClH/c1-18(2)25(23,24)13-8-10(5-6-11(13)16)17-14(20)9-19-7-3-4-12(19)15(21)22;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,17,20)(H,21,22);1H.
What are the key properties of 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 426.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).