6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C19H20ClN3O5S — CID 69437373

IUPAC6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3COCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C19H20ClN3O5S/c20-15-1-6-19-14(11-15)12-28-13-22(19)16-7-9-21(10-8-16)29(26,27)18-4-2-17(3-5-18)23(24)25/h1-6,11,16H,7-10,12-13H2
InChIKeyZZDAPHZYKDJQDS-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.40
Rot. Bonds4

About 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 69437373) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID69437373
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3COCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C19H20ClN3O5S/c20-15-1-6-19-14(11-15)12-28-13-22(19)16-7-9-21(10-8-16)29(26,27)18-4-2-17(3-5-18)23(24)25/h1-6,11,16H,7-10,12-13H2
InChIKeyZZDAPHZYKDJQDS-UHFFFAOYSA-N
XLogP3.40
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 87833961
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69440585
6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 91356685
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 142998494
4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
CID 67085165
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710728
1-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one
CID 68530995

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 69437373) is 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3COCc4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is ZZDAPHZYKDJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-15-1-6-19-14(11-15)12-28-13-22(19)16-7-9-21(10-8-16)29(26,27)18-4-2-17(3-5-18)23(24)25/h1-6,11,16H,7-10,12-13H2.
What are the key properties of 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 437.91 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 69437373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).