N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide

C22H29N3O5S — CID 124904503

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIInChI=1S/C22H29N3O5S/c1-14-4-3-5-19(15(14)2)24-22(27)18-13-23-20-7-6-16(12-17(20)21(18)26)31(28,29)25-8-10-30-11-9-25/h6-7,12-15,19H,3-5,8-11H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+,19-/m1/s1
InChIKeyLJHFIKNUNWDBPX-ZRGWGRIASA-N
MW447.56 g/mol
LogP2.10
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 124904503) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
PubChem CID124904503
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O
InChIInChI=1S/C22H29N3O5S/c1-14-4-3-5-19(15(14)2)24-22(27)18-13-23-20-7-6-16(12-17(20)21(18)26)31(28,29)25-8-10-30-11-9-25/h6-7,12-15,19H,3-5,8-11H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+,19-/m1/s1
InChIKeyLJHFIKNUNWDBPX-ZRGWGRIASA-N
XLogP2.10
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2,3-dimethylcyclohexyl)-1-methyl-6-morpholin-4-ylsulfonyl-4-oxoquinoline-3-carboxamide
CID 20968769
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 26744296
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 98518961
6-(azepan-1-ylsulfonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 98463412
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
6-(4-methylpiperazin-1-yl)sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 3236136
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 11939287

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide (CID 124904503) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is LJHFIKNUNWDBPX-ZRGWGRIASA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-14-4-3-5-19(15(14)2)24-22(27)18-13-23-20-7-6-16(12-17(20)21(18)26)31(28,29)25-8-10-30-11-9-25/h6-7,12-15,19H,3-5,8-11H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+,19-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-morpholin-4-ylsulfonyl-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 124904503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).