N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C29H37NO4S2 — CID 90201914

IUPACN-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)C)c1
InChIInChI=1S/C29H37NO4S2/c1-19(2)25-16-27(20(3)4)29(28(17-25)21(5)6)36(33,34)30-18-22-11-13-23(14-12-22)24-9-8-10-26(15-24)35(7,31)32/h8-17,19-21,30H,18H2,1-7H3
InChIKeyONJGHKYNIUIJOP-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.61
Rot. Bonds9

About N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 90201914) has the molecular formula C29H37NO4S2 and a molecular weight of 527.75 g/mol. Its IUPAC name is N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID90201914
Molecular FormulaC29H37NO4S2
Molecular Weight527.75 g/mol
Exact Mass527.22
IUPAC NameN-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)C)c1
InChIInChI=1S/C29H37NO4S2/c1-19(2)25-16-27(20(3)4)29(28(17-25)21(5)6)36(33,34)30-18-22-11-13-23(14-12-22)24-9-8-10-26(15-24)35(7,31)32/h8-17,19-21,30H,18H2,1-7H3
InChIKeyONJGHKYNIUIJOP-UHFFFAOYSA-N
XLogP6.61
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-tri(propan-2-yl)-N-(pyridin-1-ium-2-ylmethyl)benzenesulfonamide
CID 4754046
methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
CID 166449666
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
2,4,6-tri(propan-2-yl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 121177958
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313
5-[4-(3-methylsulfonylphenyl)phenyl]-1-phenylpentan-1-ol
CID 59495191
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
3-(3-methylsulfonylphenyl)-2-propan-2-ylpyridine
CID 90162283
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
CID 47154529
2-bromo-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 61384326
N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 166439654
2,6-dimethoxy-N-[[4-(4-methoxyphenyl)phenyl]methyl]benzenesulfonamide
CID 166221599

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 90201914) is N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NCc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)C)c1.
What is the InChIKey of N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is ONJGHKYNIUIJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S2/c1-19(2)25-16-27(20(3)4)29(28(17-25)21(5)6)36(33,34)30-18-22-11-13-23(14-12-22)24-9-8-10-26(15-24)35(7,31)32/h8-17,19-21,30H,18H2,1-7H3.
What are the key properties of N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 527.75 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 90201914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).