(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide

C22H27F2N3O3S — CID 125063653

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide
SMILESC[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F2N3O3S/c1-15-13-17-7-4-5-8-21(17)26(15)12-6-11-25-22(28)16(2)27(31(3,29)30)18-9-10-19(23)20(24)14-18/h4-5,7-10,14-16H,6,11-13H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyBAENFRNBGJEPNZ-CVEARBPZSA-N
MW451.54 g/mol
LogP3.08
Rot. Bonds8

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide (PubChem CID 125063653) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide
PubChem CID125063653
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide
SMILESC[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F2N3O3S/c1-15-13-17-7-4-5-8-21(17)26(15)12-6-11-25-22(28)16(2)27(31(3,29)30)18-9-10-19(23)20(24)14-18/h4-5,7-10,14-16H,6,11-13H2,1-3H3,(H,25,28)/t15-,16+/m1/s1
InChIKeyBAENFRNBGJEPNZ-CVEARBPZSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133262206
(2R)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 100674924
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 132659439
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 100646941
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 100554000
N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100646197
4-(4-methoxy-N-methylsulfonylanilino)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]butanamide
CID 133224920
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
(2R)-N-(2-tert-butylsulfanylethyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 99131928
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218889
N-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]methanesulfonamide
CID 94200081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide (CID 125063653) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide is C[C@@H]1Cc2ccccc2N1CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide?
The InChIKey is BAENFRNBGJEPNZ-CVEARBPZSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-15-13-17-7-4-5-8-21(17)26(15)12-6-11-25-22(28)16(2)27(31(3,29)30)18-9-10-19(23)20(24)14-18/h4-5,7-10,14-16H,6,11-13H2,1-3H3,(H,25,28)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide has a molecular weight of 451.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]propanamide is sourced from PubChem (CID 125063653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).