(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide

C29H33FN4O3S — CID 166025427

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(F)cc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33FN4O3S/c1-20-5-12-27(13-6-20)38(36,37)34-28-14-7-22(16-24(28)18-32-34)17-26(33(3)4)19-31-29(35)15-21(2)23-8-10-25(30)11-9-23/h5-14,16,18,21,26H,15,17,19H2,1-4H3,(H,31,35)/t21-,26-/m0/s1
InChIKeyNIZIBDDZGAVGTF-LVXARBLLSA-N
MW536.67 g/mol
LogP4.50
Rot. Bonds10

About (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide

(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide (PubChem CID 166025427) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide
PubChem CID166025427
Molecular FormulaC29H33FN4O3S
Molecular Weight536.67 g/mol
Exact Mass536.23
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(F)cc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33FN4O3S/c1-20-5-12-27(13-6-20)38(36,37)34-28-14-7-22(16-24(28)18-32-34)17-26(33(3)4)19-31-29(35)15-21(2)23-8-10-25(30)11-9-23/h5-14,16,18,21,26H,15,17,19H2,1-4H3,(H,31,35)/t21-,26-/m0/s1
InChIKeyNIZIBDDZGAVGTF-LVXARBLLSA-N
XLogP4.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[1-(4-fluorophenyl)sulfonylindazol-5-yl]-4-methylbenzamide
CID 10072401
1-(4-fluorophenyl)-N-[[4-(propan-2-ylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
CID 44470083
N-cyclopropyl-3-[1-(3,4-difluorophenyl)sulfonylindazol-5-yl]-5-fluoro-4-methylbenzamide
CID 44528589
3-[1-(4-cyanophenyl)sulfonylindazol-5-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 44528590
N-ethyl-1-(1H-indazol-6-ylsulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737683
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide
CID 66610384
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(3-fluorophenyl)butanamide
CID 166025437
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(5-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025509
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-phenyl-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025589
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(piperidin-1-yl)propyl)-3-phenylbutanamide
CID 166025303
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(pyrrolidin-1-yl)propyl)-3-phenylbutanamide
CID 166025327
(R)-N-((S)-3-(4-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl)-3-phenylbutanamide
CID 166025341

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide (CID 166025427) is (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(F)cc4)N(C)C)ccc32)cc1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide?
The InChIKey is NIZIBDDZGAVGTF-LVXARBLLSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-20-5-12-27(13-6-20)38(36,37)34-28-14-7-22(16-24(28)18-32-34)17-26(33(3)4)19-31-29(35)15-21(2)23-8-10-25(30)11-9-23/h5-14,16,18,21,26H,15,17,19H2,1-4H3,(H,31,35)/t21-,26-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide?
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide has a molecular weight of 536.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 166025427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).