N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide

C24H25BrClN3O6S2 — CID 19062091

IUPACN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H25BrClN3O6S2/c1-35-23-14-11-20(16-22(23)26)29(36(2,31)32)15-3-4-24(30)27-18-9-12-21(13-10-18)37(33,34)28-19-7-5-17(25)6-8-19/h5-14,16,28H,3-4,15H2,1-2H3,(H,27,30)
InChIKeyFMLBHCFTIRRXNC-UHFFFAOYSA-N
MW630.97 g/mol
LogP5.10
Rot. Bonds11

About N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide

N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 19062091) has the molecular formula C24H25BrClN3O6S2 and a molecular weight of 630.97 g/mol. Its IUPAC name is N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID19062091
Molecular FormulaC24H25BrClN3O6S2
Molecular Weight630.97 g/mol
Exact Mass629.01
IUPAC NameN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C24H25BrClN3O6S2/c1-35-23-14-11-20(16-22(23)26)29(36(2,31)32)15-3-4-24(30)27-18-9-12-21(13-10-18)37(33,34)28-19-7-5-17(25)6-8-19/h5-14,16,28H,3-4,15H2,1-2H3,(H,27,30)
InChIKeyFMLBHCFTIRRXNC-UHFFFAOYSA-N
XLogP5.10
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.97
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 43886497
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367689
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53281074
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 99942412
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopropylbutanamide
CID 53280919
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)acetamide
CID 1102424
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576705
N-(3,4-dimethoxyphenyl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286923
3-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144351
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide (CID 19062091) is N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide is COc1ccc(N(CCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is FMLBHCFTIRRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClN3O6S2/c1-35-23-14-11-20(16-22(23)26)29(36(2,31)32)15-3-4-24(30)27-18-9-12-21(13-10-18)37(33,34)28-19-7-5-17(25)6-8-19/h5-14,16,28H,3-4,15H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide?
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 630.97 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 19062091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).