N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide

C18H20ClNO3S — CID 86927045

IUPACN-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO3S/c1-13(2)20(12-14-5-4-6-16(19)11-14)18(21)15-7-9-17(10-8-15)24(3,22)23/h4-11,13H,12H2,1-3H3
InChIKeyJOPUFFUUKLGEAA-UHFFFAOYSA-N
MW365.88 g/mol
LogP3.79
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide

N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide (PubChem CID 86927045) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
PubChem CID86927045
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC NameN-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1cccc(Cl)c1)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClNO3S/c1-13(2)20(12-14-5-4-6-16(19)11-14)18(21)15-7-9-17(10-8-15)24(3,22)23/h4-11,13H,12H2,1-3H3
InChIKeyJOPUFFUUKLGEAA-UHFFFAOYSA-N
XLogP3.79
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-4-methylsulfonyl-N-propan-2-ylbenzamide
CID 61349904
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 46989736
N-[(3-chlorophenyl)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 63048898
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
N-[(3-aminophenyl)methyl]-4-hydroxy-N-propan-2-ylbenzamide
CID 43460181
4-chloro-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 63308078
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
3-amino-4-[(3-chlorophenyl)methyl-propan-2-ylamino]-4-oxobutanoic acid
CID 64896697
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutanamide
CID 65227482

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide (CID 86927045) is N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide is CC(C)N(Cc1cccc(Cl)c1)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide?
The InChIKey is JOPUFFUUKLGEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-13(2)20(12-14-5-4-6-16(19)11-14)18(21)15-7-9-17(10-8-15)24(3,22)23/h4-11,13H,12H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide?
N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide has a molecular weight of 365.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 86927045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).