[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate

C24H25NO4S — CID 10273860

IUPAC[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)21-12-4-17(5-13-21)16-23(26)20-8-6-18(7-9-20)19-10-14-22(15-11-19)29-30(25,27)28/h4-15H,16H2,1-3H3,(H2,25,27,28)
InChIKeyKTWBUMJNNIERFO-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.66
Rot. Bonds6

About [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate

[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate (PubChem CID 10273860) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
PubChem CID10273860
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C24H25NO4S/c1-24(2,3)21-12-4-17(5-13-21)16-23(26)20-8-6-18(7-9-20)19-10-14-22(15-11-19)29-30(25,27)28/h4-15H,16H2,1-3H3,(H2,25,27,28)
InChIKeyKTWBUMJNNIERFO-UHFFFAOYSA-N
XLogP4.66
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-1-[4-[4-(methoxymethoxy)phenyl]phenyl]ethanone
CID 139904885
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
[4-(2-bromoacetyl)phenyl] 4-tert-butylbenzenesulfonate
CID 87653010
3-[2-(4-tert-butylphenyl)acetyl]-4-methoxybenzamide
CID 158812544
1-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]ethanone
CID 146685748
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
[4-[(E)-4-(4-sulfamoyloxyphenyl)hex-3-en-3-yl]phenyl] sulfamate
CID 11384786
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate
CID 58260459

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate?
The IUPAC name of [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate (CID 10273860) is [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate is CC(C)(C)c1ccc(CC(=O)c2ccc(-c3ccc(OS(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate?
The InChIKey is KTWBUMJNNIERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-24(2,3)21-12-4-17(5-13-21)16-23(26)20-8-6-18(7-9-20)19-10-14-22(15-11-19)29-30(25,27)28/h4-15H,16H2,1-3H3,(H2,25,27,28).
What are the key properties of [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate?
[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate has a molecular weight of 423.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate is sourced from PubChem (CID 10273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).