3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

C29H35BrN2O3S — CID 139806914

IUPAC3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H35BrN2O3S/c1-19(2)26-8-7-9-27(20(3)4)29(26)31-28(33)14-15-32(24-17-21(5)16-22(6)18-24)36(34,35)25-12-10-23(30)11-13-25/h7-13,16-20H,14-15H2,1-6H3,(H,31,33)
InChIKeyXYSNGJNRTDPRNT-UHFFFAOYSA-N
MW571.58 g/mol
LogP7.54
Rot. Bonds9

About 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide

3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (PubChem CID 139806914) has the molecular formula C29H35BrN2O3S and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
PubChem CID139806914
Molecular FormulaC29H35BrN2O3S
Molecular Weight571.58 g/mol
Exact Mass570.16
IUPAC Name3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C29H35BrN2O3S/c1-19(2)26-8-7-9-27(20(3)4)29(26)31-28(33)14-15-32(24-17-21(5)16-22(6)18-24)36(34,35)25-12-10-23(30)11-13-25/h7-13,16-20H,14-15H2,1-6H3,(H,31,33)
InChIKeyXYSNGJNRTDPRNT-UHFFFAOYSA-N
XLogP7.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide with MolForge

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Related Compounds

3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806946
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
CID 139806984
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
CID 139806986
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113142405
4-bromo-N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891884
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
CID 42972695
N-(2,6-diethylphenyl)-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126140617
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-(2-fluoro-4-nitrophenyl)sulfonylpropanamide
CID 166348499
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
CID 51345362
3-[cyclopropyl(methylsulfonyl)amino]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 113136412
4-bromo-N-(2-hydrazinyl-2-oxoethyl)-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 50893745
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3880241

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The IUPAC name of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide (CID 139806914) is 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is Cc1cc(C)cc(N(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
The InChIKey is XYSNGJNRTDPRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O3S/c1-19(2)26-8-7-9-27(20(3)4)29(26)31-28(33)14-15-32(24-17-21(5)16-22(6)18-24)36(34,35)25-12-10-23(30)11-13-25/h7-13,16-20H,14-15H2,1-6H3,(H,31,33).
What are the key properties of 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide?
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide has a molecular weight of 571.58 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide is sourced from PubChem (CID 139806914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).