N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide

C21H33N3O4S — CID 91957491

IUPACN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
SMILESCN(C)CC1(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3C)CCOCC1
InChIInChI=1S/C21H33N3O4S/c1-20(2)13-19(25)24(5)18-7-6-16(12-17(18)20)29(26,27)22-14-21(15-23(3)4)8-10-28-11-9-21/h6-7,12,22H,8-11,13-15H2,1-5H3
InChIKeyMVNKCPTYIQXFOK-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.97
Rot. Bonds6

About N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide

N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide (PubChem CID 91957491) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
PubChem CID91957491
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
SMILESCN(C)CC1(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3C)CCOCC1
InChIInChI=1S/C21H33N3O4S/c1-20(2)13-19(25)24(5)18-7-6-16(12-17(18)20)29(26,27)22-14-21(15-23(3)4)8-10-28-11-9-21/h6-7,12,22H,8-11,13-15H2,1-5H3
InChIKeyMVNKCPTYIQXFOK-UHFFFAOYSA-N
XLogP1.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The IUPAC name of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide (CID 91957491) is N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide.
What is the SMILES notation for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The canonical SMILES for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide is CN(C)CC1(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3C)CCOCC1.
What is the InChIKey of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The InChIKey is MVNKCPTYIQXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-20(2)13-19(25)24(5)18-7-6-16(12-17(18)20)29(26,27)22-14-21(15-23(3)4)8-10-28-11-9-21/h6-7,12,22H,8-11,13-15H2,1-5H3.
What are the key properties of N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide has a molecular weight of 423.58 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide is sourced from PubChem (CID 91957491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).