6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide

C18H19ClN4O4S — CID 55681512

IUPAC6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NCc3ccc(N4CCCC4)nc3)c(Cl)cc2N1
InChIInChI=1S/C18H19ClN4O4S/c19-13-7-14-15(27-11-18(24)22-14)8-16(13)28(25,26)21-10-12-3-4-17(20-9-12)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10-11H2,(H,22,24)
InChIKeyVWQOSVIRLCVCCW-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.14
Rot. Bonds5

About 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 55681512) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID55681512
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESO=C1COc2cc(S(=O)(=O)NCc3ccc(N4CCCC4)nc3)c(Cl)cc2N1
InChIInChI=1S/C18H19ClN4O4S/c19-13-7-14-15(27-11-18(24)22-14)8-16(13)28(25,26)21-10-12-3-4-17(20-9-12)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10-11H2,(H,22,24)
InChIKeyVWQOSVIRLCVCCW-UHFFFAOYSA-N
XLogP2.14
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
2,3-dichloro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35389010
2-chloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55914778
6-chloro-3-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 55681530
N-[(4-bromo-2-methylphenyl)methyl]-6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 86937171
6-chloro-3-oxo-N-[[(7R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 129328655
6-chloro-N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682093
3-chloro-4-cyano-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 55703524
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide (CID 55681512) is 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide is O=C1COc2cc(S(=O)(=O)NCc3ccc(N4CCCC4)nc3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VWQOSVIRLCVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c19-13-7-14-15(27-11-18(24)22-14)8-16(13)28(25,26)21-10-12-3-4-17(20-9-12)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10-11H2,(H,22,24).
What are the key properties of 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 422.89 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 55681512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).