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

C29H33FN4O3S — CID 166025437

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4cccc(F)c4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33FN4O3S/c1-20-8-11-27(12-9-20)38(36,37)34-28-13-10-22(15-24(28)18-32-34)16-26(33(3)4)19-31-29(35)14-21(2)23-6-5-7-25(30)17-23/h5-13,15,17-18,21,26H,14,16,19H2,1-4H3,(H,31,35)/t21-,26+/m1/s1
InChIKeyLXENXCYDHUJBNP-RLWLMLJZSA-N
MW536.67 g/mol
LogP4.50
Rot. Bonds10

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

(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide (PubChem CID 166025437) has the molecular formula C29H33FN4O3S and a molecular weight of 536.67 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide
PubChem CID166025437
Molecular FormulaC29H33FN4O3S
Molecular Weight536.67 g/mol
Exact Mass536.23
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4cccc(F)c4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33FN4O3S/c1-20-8-11-27(12-9-20)38(36,37)34-28-13-10-22(15-24(28)18-32-34)16-26(33(3)4)19-31-29(35)14-21(2)23-6-5-7-25(30)17-23/h5-13,15,17-18,21,26H,14,16,19H2,1-4H3,(H,31,35)/t21-,26+/m1/s1
InChIKeyLXENXCYDHUJBNP-RLWLMLJZSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide (CID 166025437) is (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@@H](C)c4cccc(F)c4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide?
The InChIKey is LXENXCYDHUJBNP-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H33FN4O3S/c1-20-8-11-27(12-9-20)38(36,37)34-28-13-10-22(15-24(28)18-32-34)16-26(33(3)4)19-31-29(35)14-21(2)23-6-5-7-25(30)17-23/h5-13,15,17-18,21,26H,14,16,19H2,1-4H3,(H,31,35)/t21-,26+/m1/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-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 (3R)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-(3-fluorophenyl)butanamide is sourced from PubChem (CID 166025437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).