4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide

C27H34N2O5S — CID 1436995

IUPAC4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H34N2O5S/c1-18-12-19(2)24-14-20(26(30)28-25(24)13-18)15-29(16-22-17-33-10-11-34-22)35(31,32)23-8-6-21(7-9-23)27(3,4)5/h6-9,12-14,22H,10-11,15-17H2,1-5H3,(H,28,30)/t22-/m0/s1
InChIKeyZXBVUVWLJHJHPX-QFIPXVFZSA-N
MW498.65 g/mol
LogP4.05
Rot. Bonds6

About 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide (PubChem CID 1436995) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
PubChem CID1436995
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H34N2O5S/c1-18-12-19(2)24-14-20(26(30)28-25(24)13-18)15-29(16-22-17-33-10-11-34-22)35(31,32)23-8-6-21(7-9-23)27(3,4)5/h6-9,12-14,22H,10-11,15-17H2,1-5H3,(H,28,30)/t22-/m0/s1
InChIKeyZXBVUVWLJHJHPX-QFIPXVFZSA-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

Analyze 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203415
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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183997
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203422
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1437034
methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
CID 1162173
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-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1169287
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168773
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162111

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 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) is 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide is Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is ZXBVUVWLJHJHPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-18-12-19(2)24-14-20(26(30)28-25(24)13-18)15-29(16-22-17-33-10-11-34-22)35(31,32)23-8-6-21(7-9-23)27(3,4)5/h6-9,12-14,22H,10-11,15-17H2,1-5H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1436995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).