7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide

C24H22N4O3S — CID 71519483

IUPAC7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-15(16-6-4-3-5-7-16)26-22-20-13-10-18(14-21(20)27-28-23(22)24(25)29)17-8-11-19(12-9-17)32(2,30)31/h3-15H,1-2H3,(H2,25,29)(H,26,27)/t15-/m1/s1
InChIKeyLJDRUYMIGWBCNB-OAHLLOKOSA-N
MW446.53 g/mol
LogP3.97
Rot. Bonds6

About 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide

7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide (PubChem CID 71519483) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide
PubChem CID71519483
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide
SMILESC[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1
InChIInChI=1S/C24H22N4O3S/c1-15(16-6-4-3-5-7-16)26-22-20-13-10-18(14-21(20)27-28-23(22)24(25)29)17-8-11-19(12-9-17)32(2,30)31/h3-15H,1-2H3,(H2,25,29)(H,26,27)/t15-/m1/s1
InChIKeyLJDRUYMIGWBCNB-OAHLLOKOSA-N
XLogP3.97
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R)-1-phenylethyl]amino]-7-pyridin-4-ylcinnoline-3-carboxamide
CID 71061229
4-(1-cyclopropylethylamino)-N-methyl-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 78157786
4-(N-methylanilino)-7-(4-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 71062692
4-(1-cyclopropylethylamino)-7-(2-methylsulfonylphenyl)cinnoline-3-carboxamide
CID 118413318
7-(4-methylsulfonylphenyl)-4-(oxolan-3-ylamino)cinnoline-3-carboxamide
CID 71060999
4-(1-cyclopropylethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 78135962
4-(methylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71060902
7-(4-methylsulfonylphenyl)-3-(1,3-oxazol-2-yl)-N-propan-2-ylcinnolin-4-amine
CID 71061622
4-(ethylamino)-7-(4-methylsulfonylphenyl)cinnoline-3-carbonitrile
CID 71061412
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 127026467
2-methyl-5-methylsulfonyl-N-(1-phenylethyl)aniline
CID 43685169
6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile
CID 71060970

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide?
The IUPAC name of 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide (CID 71519483) is 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide is C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide?
The InChIKey is LJDRUYMIGWBCNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15(16-6-4-3-5-7-16)26-22-20-13-10-18(14-21(20)27-28-23(22)24(25)29)17-8-11-19(12-9-17)32(2,30)31/h3-15H,1-2H3,(H2,25,29)(H,26,27)/t15-/m1/s1.
What are the key properties of 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide?
7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carboxamide is sourced from PubChem (CID 71519483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).