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

C29H33ClN4O3S — CID 166025534

IUPAC(3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(Cl)cc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33ClN4O3S/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
InChIKeyQVIPZQLCYHFWRX-LVXARBLLSA-N
MW553.13 g/mol
LogP5.02
Rot. Bonds10

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

(3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide (PubChem CID 166025534) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide
PubChem CID166025534
Molecular FormulaC29H33ClN4O3S
Molecular Weight553.13 g/mol
Exact Mass552.20
IUPAC Name(3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(Cl)cc4)N(C)C)ccc32)cc1
InChIInChI=1S/C29H33ClN4O3S/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
InChIKeyQVIPZQLCYHFWRX-LVXARBLLSA-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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Related Compounds

CID 166025427
CID 166025427
CID 166025437
CID 166025437
CID 166025589
CID 166025589
CID 166025303
CID 166025303
CID 166025327
CID 166025327
CID 166025341
CID 166025341
CID 166025364
CID 166025364
CID 166025473
CID 166025473
CID 166025489
CID 166025489
CID 166025510
CID 166025510
CID 166025571
CID 166025571
CID 166025574
CID 166025574

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide (CID 166025534) is (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)C[C@H](C)c4ccc(Cl)cc4)N(C)C)ccc32)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide?
The InChIKey is QVIPZQLCYHFWRX-LVXARBLLSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/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)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide?
(3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide 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 (3S)-3-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]butanamide is sourced from PubChem (CID 166025534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).