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

C24H26ClN3O5S — CID 69447445

IUPACN-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(Cc3cc4cccc(Cl)c4[nH]c3=O)C3CCCC3O)ccc21
InChIInChI=1S/C24H26ClN3O5S/c1-27-10-11-33-22-13-17(8-9-20(22)27)34(31,32)28(19-6-3-7-21(19)29)14-16-12-15-4-2-5-18(25)23(15)26-24(16)30/h2,4-5,8-9,12-13,19,21,29H,3,6-7,10-11,14H2,1H3,(H,26,30)
InChIKeyMUGOASGRUOZVPH-UHFFFAOYSA-N
MW504.01 g/mol
LogP3.11
Rot. Bonds5

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

N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 69447445) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID69447445
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC NameN-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)N(Cc3cc4cccc(Cl)c4[nH]c3=O)C3CCCC3O)ccc21
InChIInChI=1S/C24H26ClN3O5S/c1-27-10-11-33-22-13-17(8-9-20(22)27)34(31,32)28(19-6-3-7-21(19)29)14-16-12-15-4-2-5-18(25)23(15)26-24(16)30/h2,4-5,8-9,12-13,19,21,29H,3,6-7,10-11,14H2,1H3,(H,26,30)
InChIKeyMUGOASGRUOZVPH-UHFFFAOYSA-N
XLogP3.11
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 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) is N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)N(Cc3cc4cccc(Cl)c4[nH]c3=O)C3CCCC3O)ccc21.
What is the InChIKey of N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MUGOASGRUOZVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-27-10-11-33-22-13-17(8-9-20(22)27)34(31,32)28(19-6-3-7-21(19)29)14-16-12-15-4-2-5-18(25)23(15)26-24(16)30/h2,4-5,8-9,12-13,19,21,29H,3,6-7,10-11,14H2,1H3,(H,26,30).
What are the key properties of N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 504.01 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxycyclopentyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 69447445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).