N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide

C31H32BrNO4S2 — CID 166640307

IUPACN-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2cccc(Br)c2)Cc2ccc(-c3ccccc3)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-9-8-12-29(32)19-25)21-28-14-13-27(20-30(28)38(4,34)35)26-10-6-5-7-11-26/h5-14,17-20H,15-16,21H2,1-4H3
InChIKeyIWCQSKKOFRYBKV-UHFFFAOYSA-N
MW626.64 g/mol
LogP6.88
Rot. Bonds9

About N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide

N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide (PubChem CID 166640307) has the molecular formula C31H32BrNO4S2 and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide
PubChem CID166640307
Molecular FormulaC31H32BrNO4S2
Molecular Weight626.64 g/mol
Exact Mass625.10
IUPAC NameN-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2cccc(Br)c2)Cc2ccc(-c3ccccc3)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-9-8-12-29(32)19-25)21-28-14-13-27(20-30(28)38(4,34)35)26-10-6-5-7-11-26/h5-14,17-20H,15-16,21H2,1-4H3
InChIKeyIWCQSKKOFRYBKV-UHFFFAOYSA-N
XLogP6.88
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
CID 123973171
N-(3-bromophenyl)-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371728
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 2202483
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
N,N-diethyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373099
N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 989293
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 146498758
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 90201910
5-bromo-N,2-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 61068907
N-(3,4-dimethylphenyl)-N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795039
3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 160829148

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide (CID 166640307) is N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCc2cccc(Br)c2)Cc2ccc(-c3ccccc3)cc2S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide?
The InChIKey is IWCQSKKOFRYBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-9-8-12-29(32)19-25)21-28-14-13-27(20-30(28)38(4,34)35)26-10-6-5-7-11-26/h5-14,17-20H,15-16,21H2,1-4H3.
What are the key properties of N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide?
N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide has a molecular weight of 626.64 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 166640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).