(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide

C22H22BrN3O5S2 — CID 124542525

IUPAC(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H22BrN3O5S2/c1-16(26(32(2,28)29)20-6-4-3-5-7-20)22(27)24-18-12-14-21(15-13-18)33(30,31)25-19-10-8-17(23)9-11-19/h3-16,25H,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyRANDVQWJVFOORP-INIZCTEOSA-N
MW552.47 g/mol
LogP4.04
Rot. Bonds8

About (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 124542525) has the molecular formula C22H22BrN3O5S2 and a molecular weight of 552.47 g/mol. Its IUPAC name is (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID124542525
Molecular FormulaC22H22BrN3O5S2
Molecular Weight552.47 g/mol
Exact Mass551.02
IUPAC Name(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H22BrN3O5S2/c1-16(26(32(2,28)29)20-6-4-3-5-7-20)22(27)24-18-12-14-21(15-13-18)33(30,31)25-19-10-8-17(23)9-11-19/h3-16,25H,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyRANDVQWJVFOORP-INIZCTEOSA-N
XLogP4.04
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-bromophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 7012255
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1276265
2-(4-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 43882438
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 126415254
(2S)-N-(4-chlorophenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1311402
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126413930
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126415837
N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide
CID 21383242
(2R)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 27059928
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 124554196
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
N-(4-bromophenyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132672419

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide (CID 124542525) is (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is RANDVQWJVFOORP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22BrN3O5S2/c1-16(26(32(2,28)29)20-6-4-3-5-7-20)22(27)24-18-12-14-21(15-13-18)33(30,31)25-19-10-8-17(23)9-11-19/h3-16,25H,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 552.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 124542525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).