4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide

C30H29F3N2O4S — CID 58682842

IUPAC4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N[C@H]4CCCC[C@H]4OCc4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C30H29F3N2O4S/c31-30(32,33)25-18-29(36)34-26-15-12-22(17-24(25)26)16-20-10-13-23(14-11-20)40(37,38)35-27-8-4-5-9-28(27)39-19-21-6-2-1-3-7-21/h1-3,6-7,10-15,17-18,27-28,35H,4-5,8-9,16,19H2,(H,34,36)/t27-,28+/m0/s1
InChIKeyQNAYPGZLCAHUBP-WUFINQPMSA-N
MW570.63 g/mol
LogP5.94
Rot. Bonds8

About 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide

4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide (PubChem CID 58682842) has the molecular formula C30H29F3N2O4S and a molecular weight of 570.63 g/mol. Its IUPAC name is 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide
PubChem CID58682842
Molecular FormulaC30H29F3N2O4S
Molecular Weight570.63 g/mol
Exact Mass570.18
IUPAC Name4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N[C@H]4CCCC[C@H]4OCc4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C30H29F3N2O4S/c31-30(32,33)25-18-29(36)34-26-15-12-22(17-24(25)26)16-20-10-13-23(14-11-20)40(37,38)35-27-8-4-5-9-28(27)39-19-21-6-2-1-3-7-21/h1-3,6-7,10-15,17-18,27-28,35H,4-5,8-9,16,19H2,(H,34,36)/t27-,28+/m0/s1
InChIKeyQNAYPGZLCAHUBP-WUFINQPMSA-N
XLogP5.94
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide?
The IUPAC name of 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide (CID 58682842) is 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)N[C@H]4CCCC[C@H]4OCc4ccccc4)cc3)ccc2[nH]1.
What is the InChIKey of 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide?
The InChIKey is QNAYPGZLCAHUBP-WUFINQPMSA-N. The full InChI is InChI=1S/C30H29F3N2O4S/c31-30(32,33)25-18-29(36)34-26-15-12-22(17-24(25)26)16-20-10-13-23(14-11-20)40(37,38)35-27-8-4-5-9-28(27)39-19-21-6-2-1-3-7-21/h1-3,6-7,10-15,17-18,27-28,35H,4-5,8-9,16,19H2,(H,34,36)/t27-,28+/m0/s1.
What are the key properties of 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide?
4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide has a molecular weight of 570.63 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-[(1S,2R)-2-phenylmethoxycyclohexyl]benzenesulfonamide is sourced from PubChem (CID 58682842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).