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

C29H33ClN4O3S — CID 166025341

IUPAC(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3c(Cl)c(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-20-10-13-25(14-11-20)38(36,37)34-27-15-12-23(29(30)26(27)19-32-34)17-24(33(3)4)18-31-28(35)16-21(2)22-8-6-5-7-9-22/h5-15,19,21,24H,16-18H2,1-4H3,(H,31,35)/t21-,24+/m1/s1
InChIKeyWYJRJXRWAHQLQD-QPPBQGQZSA-N
MW553.13 g/mol
LogP5.02
Rot. Bonds10

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

(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide (PubChem CID 166025341) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide
PubChem CID166025341
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3c(Cl)c(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33ClN4O3S/c1-20-10-13-25(14-11-20)38(36,37)34-27-15-12-23(29(30)26(27)19-32-34)17-24(33(3)4)18-31-28(35)16-21(2)22-8-6-5-7-9-22/h5-15,19,21,24H,16-18H2,1-4H3,(H,31,35)/t21-,24+/m1/s1
InChIKeyWYJRJXRWAHQLQD-QPPBQGQZSA-N
XLogP5.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide (CID 166025341) is (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3c(Cl)c(C[C@@H](CNC(=O)C[C@@H](C)c4ccccc4)N(C)C)ccc32)cc1.
What is the InChIKey of (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide?
The InChIKey is WYJRJXRWAHQLQD-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-20-10-13-25(14-11-20)38(36,37)34-27-15-12-23(29(30)26(27)19-32-34)17-24(33(3)4)18-31-28(35)16-21(2)22-8-6-5-7-9-22/h5-15,19,21,24H,16-18H2,1-4H3,(H,31,35)/t21-,24+/m1/s1.
What are the key properties of (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide?
(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide has a molecular weight of 553.13 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-phenylbutanamide is sourced from PubChem (CID 166025341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).