N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid

C28H36N2O5S2 — CID 126419270

IUPACN-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid
SMILESCC[C@@H](C)N=S(=O)(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H36N2O5S2/c1-6-22(4)29-36(31,32)27-15-17-28(18-16-27)37(33,34)30(20-24-9-13-26(35-5)14-10-24)19-23-7-11-25(12-8-23)21(2)3/h7-18,21-22H,6,19-20H2,1-5H3,(H,29,31,32)/t22-/m1/s1
InChIKeyDXFPRUWSNWBQDT-JOCHJYFZSA-N
MW544.74 g/mol
LogP6.31
Rot. Bonds11

About N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid

N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid (PubChem CID 126419270) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid
PubChem CID126419270
Molecular FormulaC28H36N2O5S2
Molecular Weight544.74 g/mol
Exact Mass544.21
IUPAC NameN-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid
SMILESCC[C@@H](C)N=S(=O)(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H36N2O5S2/c1-6-22(4)29-36(31,32)27-15-17-28(18-16-27)37(33,34)30(20-24-9-13-26(35-5)14-10-24)19-23-7-11-25(12-8-23)21(2)3/h7-18,21-22H,6,19-20H2,1-5H3,(H,29,31,32)/t22-/m1/s1
InChIKeyDXFPRUWSNWBQDT-JOCHJYFZSA-N
XLogP6.31
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 3192450
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608
1-[(2R)-2-hydroxypropyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-4-sulfonamide
CID 146797793
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401062
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-methoxybenzamide
CID 51151516
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[ethyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 125044817

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid (CID 126419270) is N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid is CC[C@@H](C)N=S(=O)(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid?
The InChIKey is DXFPRUWSNWBQDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c1-6-22(4)29-36(31,32)27-15-17-28(18-16-27)37(33,34)30(20-24-9-13-26(35-5)14-10-24)19-23-7-11-25(12-8-23)21(2)3/h7-18,21-22H,6,19-20H2,1-5H3,(H,29,31,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid?
N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid has a molecular weight of 544.74 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]sulfamoyl]benzenesulfonimidic acid is sourced from PubChem (CID 126419270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).