2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

C25H26ClFN2O4S — CID 30401524

IUPAC2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H26ClFN2O4S/c1-16-5-12-23(33-4)24(13-16)34(31,32)29(21-11-6-17(2)22(26)14-21)15-25(30)28-18(3)19-7-9-20(27)10-8-19/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m0/s1
InChIKeyVDTSQJQODPWNMZ-SFHVURJKSA-N
MW505.01 g/mol
LogP5.18
Rot. Bonds8

About 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 30401524) has the molecular formula C25H26ClFN2O4S and a molecular weight of 505.01 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID30401524
Molecular FormulaC25H26ClFN2O4S
Molecular Weight505.01 g/mol
Exact Mass504.13
IUPAC Name2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C25H26ClFN2O4S/c1-16-5-12-23(33-4)24(13-16)34(31,32)29(21-11-6-17(2)22(26)14-21)15-25(30)28-18(3)19-7-9-20(27)10-8-19/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m0/s1
InChIKeyVDTSQJQODPWNMZ-SFHVURJKSA-N
XLogP5.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 94861524
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94861508
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 94861515
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43885290
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906271
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547217
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915286
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30307440
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28548160
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30306189

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (CID 30401524) is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is VDTSQJQODPWNMZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClFN2O4S/c1-16-5-12-23(33-4)24(13-16)34(31,32)29(21-11-6-17(2)22(26)14-21)15-25(30)28-18(3)19-7-9-20(27)10-8-19/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m0/s1.
What are the key properties of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 505.01 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 30401524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).