N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate

C32H42Cl3N3O5S — CID 159969843

IUPACN-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate
SMILESCC(=O)Nc1ccc(Cl)cc1C(C)C.CC(C)c1cc(Cl)ccc1NS(C)(=O)=O.COC(=O)Nc1ccc(Cl)cc1C(C)C
InChIInChI=1S/C11H14ClNO2.C11H14ClNO.C10H14ClNO2S/c1-7(2)9-6-8(12)4-5-10(9)13-11(14)15-3;1-7(2)10-6-9(12)4-5-11(10)13-8(3)14;1-7(2)9-6-8(11)4-5-10(9)12-15(3,13)14/h4-7H,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-7,12H,1-3H3
InChIKeyOEKDOHSQHSJUPR-UHFFFAOYSA-N
MW687.13 g/mol
LogP9.90
Rot. Bonds7

About N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate

N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate (PubChem CID 159969843) has the molecular formula C32H42Cl3N3O5S and a molecular weight of 687.13 g/mol. Its IUPAC name is N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound NameN-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate
PubChem CID159969843
Molecular FormulaC32H42Cl3N3O5S
Molecular Weight687.13 g/mol
Exact Mass685.19
IUPAC NameN-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate
SMILESCC(=O)Nc1ccc(Cl)cc1C(C)C.CC(C)c1cc(Cl)ccc1NS(C)(=O)=O.COC(=O)Nc1ccc(Cl)cc1C(C)C
InChIInChI=1S/C11H14ClNO2.C11H14ClNO.C10H14ClNO2S/c1-7(2)9-6-8(12)4-5-10(9)13-11(14)15-3;1-7(2)10-6-9(12)4-5-11(10)13-8(3)14;1-7(2)9-6-8(11)4-5-10(9)12-15(3,13)14/h4-7H,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-7,12H,1-3H3
InChIKeyOEKDOHSQHSJUPR-UHFFFAOYSA-N
XLogP9.90
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.13
LogP ≤ 59.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide
CID 58029497
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
N-(2-acetyl-4-chlorophenyl)methanesulfonamide
CID 145014745
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
N-[2-chloro-4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 25042468
methyl N-(2-chloro-4-propan-2-ylphenyl)carbamate
CID 10331339
2,4-dichloro-N-[4-(methanesulfonamido)-3-methoxyphenyl]benzamide
CID 37258917
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671
N-[5-[[(1S)-1-(2,4-dichlorophenyl)ethyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8797504

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate?
The IUPAC name of N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate (CID 159969843) is N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate.
What is the SMILES notation for N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate?
The canonical SMILES for N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate is CC(=O)Nc1ccc(Cl)cc1C(C)C.CC(C)c1cc(Cl)ccc1NS(C)(=O)=O.COC(=O)Nc1ccc(Cl)cc1C(C)C.
What is the InChIKey of N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate?
The InChIKey is OEKDOHSQHSJUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2.C11H14ClNO.C10H14ClNO2S/c1-7(2)9-6-8(12)4-5-10(9)13-11(14)15-3;1-7(2)10-6-9(12)4-5-11(10)13-8(3)14;1-7(2)9-6-8(11)4-5-10(9)12-15(3,13)14/h4-7H,1-3H3,(H,13,14);4-7H,1-3H3,(H,13,14);4-7,12H,1-3H3.
What are the key properties of N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate?
N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate has a molecular weight of 687.13 g/mol, XLogP of 9.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-propan-2-ylphenyl)acetamide;N-(4-chloro-2-propan-2-ylphenyl)methanesulfonamide;methyl N-(4-chloro-2-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 159969843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).