N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

C18H21ClFNO3S2 — CID 112830547

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C(=O)CS(=O)(=O)CC(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO3S2/c1-12(2)10-26(23,24)11-18(22)21(9-17-13(3)6-7-25-17)14-4-5-16(20)15(19)8-14/h4-8,12H,9-11H2,1-3H3
InChIKeyDJLCPOXTFVAWEB-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.45
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 112830547) has the molecular formula C18H21ClFNO3S2 and a molecular weight of 417.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID112830547
Molecular FormulaC18H21ClFNO3S2
Molecular Weight417.96 g/mol
Exact Mass417.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C(=O)CS(=O)(=O)CC(C)C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFNO3S2/c1-12(2)10-26(23,24)11-18(22)21(9-17-13(3)6-7-25-17)14-4-5-16(20)15(19)8-14/h4-8,12H,9-11H2,1-3H3
InChIKeyDJLCPOXTFVAWEB-UHFFFAOYSA-N
XLogP4.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 112844890
2-[(2,5-dichlorophenyl)sulfonyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4182575
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
N-(5-chloro-2-fluorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9434187
2-amino-N-(3-chloro-4-fluorophenyl)-N-ethylacetamide
CID 28794782
3-(4-chlorophenyl)sulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 9020428
2-chloro-4-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 134002504
2,4-dichloro-N-[4-methyl-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-oxopentan-2-yl]benzamide
CID 55364382
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
4-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 79200842
4-bromo-2,6-dichloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 60652341
4-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 42703013

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 112830547) is N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(C(=O)CS(=O)(=O)CC(C)C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is DJLCPOXTFVAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO3S2/c1-12(2)10-26(23,24)11-18(22)21(9-17-13(3)6-7-25-17)14-4-5-16(20)15(19)8-14/h4-8,12H,9-11H2,1-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 417.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methylpropylsulfonyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 112830547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).