N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide

C23H25BrN2O6S2 — CID 45127373

IUPACN-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(O)CN(c1ccc(Br)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25BrN2O6S2/c1-32-23-11-7-6-10-22(23)26(34(30,31)21-8-4-3-5-9-21)17-20(27)16-25(33(2,28)29)19-14-12-18(24)13-15-19/h3-15,20,27H,16-17H2,1-2H3
InChIKeyIOYXLAMDCHYEAT-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.48
Rot. Bonds10

About N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide

N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 45127373) has the molecular formula C23H25BrN2O6S2 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID45127373
Molecular FormulaC23H25BrN2O6S2
Molecular Weight569.50 g/mol
Exact Mass568.03
IUPAC NameN-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(CC(O)CN(c1ccc(Br)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25BrN2O6S2/c1-32-23-11-7-6-10-22(23)26(34(30,31)21-8-4-3-5-9-21)17-20(27)16-25(33(2,28)29)19-14-12-18(24)13-15-19/h3-15,20,27H,16-17H2,1-2H3
InChIKeyIOYXLAMDCHYEAT-UHFFFAOYSA-N
XLogP3.48
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-3-(4-methyl-N-methylsulfonylanilino)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 16801172
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44657756
N-[3-(dibutylamino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3715769
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 4598465
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
CID 44657317
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 1339603
N-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1149874

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 45127373) is N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1N(CC(O)CN(c1ccc(Br)cc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is IOYXLAMDCHYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O6S2/c1-32-23-11-7-6-10-22(23)26(34(30,31)21-8-4-3-5-9-21)17-20(27)16-25(33(2,28)29)19-14-12-18(24)13-15-19/h3-15,20,27H,16-17H2,1-2H3.
What are the key properties of N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide?
N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 569.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 45127373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).