(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide

C24H27N3O5S2 — CID 126415254

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O5S2/c1-17-10-13-22(16-18(17)2)27(33(4,29)30)19(3)24(28)25-20-11-14-23(15-12-20)34(31,32)26-21-8-6-5-7-9-21/h5-16,19,26H,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAHNFDRPCPULWOB-IBGZPJMESA-N
MW501.63 g/mol
LogP3.90
Rot. Bonds8

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide (PubChem CID 126415254) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
PubChem CID126415254
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H27N3O5S2/c1-17-10-13-22(16-18(17)2)27(33(4,29)30)19(3)24(28)25-20-11-14-23(15-12-20)34(31,32)26-21-8-6-5-7-9-21/h5-16,19,26H,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyAHNFDRPCPULWOB-IBGZPJMESA-N
XLogP3.90
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 5175766
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide
CID 28633734
(2R)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124551344
(2R)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 124552410
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 126388586
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 124542525
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 124555621
(2S)-N-(4-chlorophenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 1294176
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2234510
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126413930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide (CID 126415254) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide?
The InChIKey is AHNFDRPCPULWOB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-17-10-13-22(16-18(17)2)27(33(4,29)30)19(3)24(28)25-20-11-14-23(15-12-20)34(31,32)26-21-8-6-5-7-9-21/h5-16,19,26H,1-4H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide has a molecular weight of 501.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 126415254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).