4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

C27H34N2O5S — CID 3203415

IUPAC4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H34N2O5S/c1-18-12-20-14-21(26(30)28-25(20)13-19(18)2)15-29(16-23-17-33-10-11-34-23)35(31,32)24-8-6-22(7-9-24)27(3,4)5/h6-9,12-14,23H,10-11,15-17H2,1-5H3,(H,28,30)
InChIKeyPXEOACAEYGVTJW-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.05
Rot. Bonds6

About 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (PubChem CID 3203415) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
PubChem CID3203415
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C27H34N2O5S/c1-18-12-20-14-21(26(30)28-25(20)13-19(18)2)15-29(16-23-17-33-10-11-34-23)35(31,32)24-8-6-22(7-9-24)27(3,4)5/h6-9,12-14,23H,10-11,15-17H2,1-5H3,(H,28,30)
InChIKeyPXEOACAEYGVTJW-UHFFFAOYSA-N
XLogP4.05
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203422
4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 1436995
N-(1,4-dioxan-2-ylmethyl)-4-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 3203395
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1437034
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168709
4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162423
ethyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162428
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1437036
4-tert-butyl-N-(2-hydroxyethyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1432334
3-acetyl-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3203447
N-[(4-chlorophenyl)methyl]-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 5235777

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (CID 3203415) is 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is Cc1cc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is PXEOACAEYGVTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-18-12-20-14-21(26(30)28-25(20)13-19(18)2)15-29(16-23-17-33-10-11-34-23)35(31,32)24-8-6-22(7-9-24)27(3,4)5/h6-9,12-14,23H,10-11,15-17H2,1-5H3,(H,28,30).
What are the key properties of 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3203415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).