N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride

C25H30ClN3O5S — CID 69445773

IUPACN-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCc1cccc2cc(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)c(=O)[nH]c12.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-16-5-3-6-17-13-18(25(30)26-24(16)17)15-28(20-7-4-8-22(20)29)34(31,32)19-9-10-21-23(14-19)33-12-11-27(21)2;/h3,5-6,9-10,13-14,20,22,29H,4,7-8,11-12,15H2,1-2H3,(H,26,30);1H/t20-,22-;/m1./s1
InChIKeyZBCWTIGETHDOIO-BNBNXSKYSA-N
MW520.05 g/mol
LogP3.19
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride

N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride (PubChem CID 69445773) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride
PubChem CID69445773
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC NameN-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCc1cccc2cc(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)c(=O)[nH]c12.Cl
InChIInChI=1S/C25H29N3O5S.ClH/c1-16-5-3-6-17-13-18(25(30)26-24(16)17)15-28(20-7-4-8-22(20)29)34(31,32)19-9-10-21-23(14-19)33-12-11-27(21)2;/h3,5-6,9-10,13-14,20,22,29H,4,7-8,11-12,15H2,1-2H3,(H,26,30);1H/t20-,22-;/m1./s1
InChIKeyZBCWTIGETHDOIO-BNBNXSKYSA-N
XLogP3.19
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69447445
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 68902027
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 68901085
N-[(1R,2R)-2-hydroxycyclopentyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 68902077
N-cyclopentyl-2,4,6-trimethyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1373629
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1169987
4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3149286
4-methoxy-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 24850393
N-cyclohexyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 769064
N-cyclopentyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]oxolane-2-carboxamide
CID 3725789
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 3151688
N-cyclopentyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 23821273

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride (CID 69445773) is N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride is Cc1cccc2cc(CN([C@@H]3CCC[C@H]3O)S(=O)(=O)c3ccc4c(c3)OCCN4C)c(=O)[nH]c12.Cl.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The InChIKey is ZBCWTIGETHDOIO-BNBNXSKYSA-N. The full InChI is InChI=1S/C25H29N3O5S.ClH/c1-16-5-3-6-17-13-18(25(30)26-24(16)17)15-28(20-7-4-8-22(20)29)34(31,32)19-9-10-21-23(14-19)33-12-11-27(21)2;/h3,5-6,9-10,13-14,20,22,29H,4,7-8,11-12,15H2,1-2H3,(H,26,30);1H/t20-,22-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride?
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride has a molecular weight of 520.05 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 69445773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).