4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

C24H21N5O3S — CID 39048004

IUPAC4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESN#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H21N5O3S/c25-13-18-22(15-4-9-19-14(12-15)10-11-28-19)23-20(2-1-3-21(23)30)29(24(18)26)16-5-7-17(8-6-16)33(27,31)32/h4-12,22,28H,1-3,26H2,(H2,27,31,32)/t22-/m1/s1
InChIKeyRZQVEWVYSIQVGH-JOCHJYFZSA-N
MW459.53 g/mol
LogP3.12
Rot. Bonds3

About 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (PubChem CID 39048004) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
PubChem CID39048004
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESN#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H21N5O3S/c25-13-18-22(15-4-9-19-14(12-15)10-11-28-19)23-20(2-1-3-21(23)30)29(24(18)26)16-5-7-17(8-6-16)33(27,31)32/h4-12,22,28H,1-3,26H2,(H2,27,31,32)/t22-/m1/s1
InChIKeyRZQVEWVYSIQVGH-JOCHJYFZSA-N
XLogP3.12
TPSA146.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (CID 39048004) is 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The InChIKey is RZQVEWVYSIQVGH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-13-18-22(15-4-9-19-14(12-15)10-11-28-19)23-20(2-1-3-21(23)30)29(24(18)26)16-5-7-17(8-6-16)33(27,31)32/h4-12,22,28H,1-3,26H2,(H2,27,31,32)/t22-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide has a molecular weight of 459.53 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 39048004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).