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

C21H21ClN4O5S2 — CID 99950175

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H21ClN4O5S2/c1-15(26(32(2,28)29)19-9-5-16(22)6-10-19)21(27)24-17-7-11-20(12-8-17)33(30,31)25-18-4-3-13-23-14-18/h3-15,25H,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyAVHRTLKZHPXWOK-HNNXBMFYSA-N
MW509.01 g/mol
LogP3.33
Rot. Bonds8

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

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (PubChem CID 99950175) has the molecular formula C21H21ClN4O5S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
PubChem CID99950175
Molecular FormulaC21H21ClN4O5S2
Molecular Weight509.01 g/mol
Exact Mass508.06
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H21ClN4O5S2/c1-15(26(32(2,28)29)19-9-5-16(22)6-10-19)21(27)24-17-7-11-20(12-8-17)33(30,31)25-18-4-3-13-23-14-18/h3-15,25H,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyAVHRTLKZHPXWOK-HNNXBMFYSA-N
XLogP3.33
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28633734
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 92679113
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 124554196
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 94864743
2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 3893347
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 126414588
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
2-(4-chlorophenyl)sulfanyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 43908489
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-iodophenyl)propanamide
CID 1289518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide (CID 99950175) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
The InChIKey is AVHRTLKZHPXWOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S2/c1-15(26(32(2,28)29)19-9-5-16(22)6-10-19)21(27)24-17-7-11-20(12-8-17)33(30,31)25-18-4-3-13-23-14-18/h3-15,25H,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide has a molecular weight of 509.01 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 99950175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).