(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

C22H23ClN4O5S2 — CID 92679113

IUPAC(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H23ClN4O5S2/c1-15-6-7-17(23)13-21(15)27(33(3,29)30)16(2)22(28)25-18-8-10-20(11-9-18)34(31,32)26-19-5-4-12-24-14-19/h4-14,16,26H,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyLVYGVKBHMUFXHI-INIZCTEOSA-N
MW523.04 g/mol
LogP3.64
Rot. Bonds8

About (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (PubChem CID 92679113) has the molecular formula C22H23ClN4O5S2 and a molecular weight of 523.04 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
PubChem CID92679113
Molecular FormulaC22H23ClN4O5S2
Molecular Weight523.04 g/mol
Exact Mass522.08
IUPAC Name(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H23ClN4O5S2/c1-15-6-7-17(23)13-21(15)27(33(3,29)30)16(2)22(28)25-18-8-10-20(11-9-18)34(31,32)26-19-5-4-12-24-14-19/h4-14,16,26H,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyLVYGVKBHMUFXHI-INIZCTEOSA-N
XLogP3.64
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 99950175
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28633734
2-(2,5-dichloro-N-methylsulfonylanilino)-N-pyridin-3-ylpropanamide
CID 6464225
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 124554196
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016033
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (CID 92679113) is (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The InChIKey is LVYGVKBHMUFXHI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN4O5S2/c1-15-6-7-17(23)13-21(15)27(33(3,29)30)16(2)22(28)25-18-8-10-20(11-9-18)34(31,32)26-19-5-4-12-24-14-19/h4-14,16,26H,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide has a molecular weight of 523.04 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 92679113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).