2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C27H31FN2O5S — CID 30379033

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H31FN2O5S/c1-19(2)16-24(20-8-6-5-7-9-20)29-27(31)18-30(22-12-10-21(28)11-13-22)36(32,33)23-14-15-25(34-3)26(17-23)35-4/h5-15,17,19,24H,16,18H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyBUHMGRYMQINEPM-DEOSSOPVSA-N
MW514.62 g/mol
LogP4.94
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30379033) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID30379033
Molecular FormulaC27H31FN2O5S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H31FN2O5S/c1-19(2)16-24(20-8-6-5-7-9-20)29-27(31)18-30(22-12-10-21(28)11-13-22)36(32,33)23-14-15-25(34-3)26(17-23)35-4/h5-15,17,19,24H,16,18H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyBUHMGRYMQINEPM-DEOSSOPVSA-N
XLogP4.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 94864421
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902013
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43904268
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92673156
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 43916179
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902120
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 92647383
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 30379033) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is BUHMGRYMQINEPM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-19(2)16-24(20-8-6-5-7-9-20)29-27(31)18-30(22-12-10-21(28)11-13-22)36(32,33)23-14-15-25(34-3)26(17-23)35-4/h5-15,17,19,24H,16,18H2,1-4H3,(H,29,31)/t24-/m0/s1.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 514.62 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30379033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).