4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide

C24H22ClF3N2O3S — CID 100505035

IUPAC4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H22ClF3N2O3S/c1-34(32,33)30(21-12-10-17(25)14-19(21)24(26,27)28)13-3-6-22(31)29-20-11-9-16-8-7-15-4-2-5-18(20)23(15)16/h2,4-5,9-12,14H,3,6-8,13H2,1H3,(H,29,31)
InChIKeyFQDFSHAXNZITCB-UHFFFAOYSA-N
MW510.97 g/mol
LogP5.80
Rot. Bonds7

About 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide

4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide (PubChem CID 100505035) has the molecular formula C24H22ClF3N2O3S and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide.

Molecular Properties

Compound Name4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
PubChem CID100505035
Molecular FormulaC24H22ClF3N2O3S
Molecular Weight510.97 g/mol
Exact Mass510.10
IUPAC Name4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H22ClF3N2O3S/c1-34(32,33)30(21-12-10-17(25)14-19(21)24(26,27)28)13-3-6-22(31)29-20-11-9-16-8-7-15-4-2-5-18(20)23(15)16/h2,4-5,9-12,14H,3,6-8,13H2,1H3,(H,29,31)
InChIKeyFQDFSHAXNZITCB-UHFFFAOYSA-N
XLogP5.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dichloro-N-methylsulfonylanilino)-N-(1,2-dihydroacenaphthylen-5-yl)butanamide
CID 100500998
N-(1,2-dihydroacenaphthylen-5-yl)-4-(N-methylsulfonyl-2-phenoxyanilino)butanamide
CID 100503541
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 21367523
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-[2-(2-methoxyphenoxy)ethyl]butanamide
CID 100504848
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 21366977
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[cyclopropyl(methylsulfonyl)amino]propanamide
CID 113136419
4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100553733
4-(4-chloro-N-methylsulfonylanilino)-N-(2-chlorophenyl)butanamide
CID 9173147
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 21366899
4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173354
N-(1,2-dihydroacenaphthylen-5-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 8700493

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide?
The IUPAC name of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide (CID 100505035) is 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide.
What is the SMILES notation for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide?
The canonical SMILES for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide?
The InChIKey is FQDFSHAXNZITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3S/c1-34(32,33)30(21-12-10-17(25)14-19(21)24(26,27)28)13-3-6-22(31)29-20-11-9-16-8-7-15-4-2-5-18(20)23(15)16/h2,4-5,9-12,14H,3,6-8,13H2,1H3,(H,29,31).
What are the key properties of 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide?
4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide has a molecular weight of 510.97 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]-N-(1,2-dihydroacenaphthylen-5-yl)butanamide is sourced from PubChem (CID 100505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).