4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione

C24H27ClN2O7S — CID 139937818

IUPAC4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C24H27ClN2O7S/c1-3-12-26(13-4-2)14-11-17-5-10-21-20(15-17)27(16-24(32-21)33-22(28)23(29)34-24)35(30,31)19-8-6-18(25)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3
InChIKeyWDUMIOUNQONVKR-UHFFFAOYSA-N
MW523.01 g/mol
LogP3.35
Rot. Bonds9

About 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione

4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (PubChem CID 139937818) has the molecular formula C24H27ClN2O7S and a molecular weight of 523.01 g/mol. Its IUPAC name is 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.

Molecular Properties

Compound Name4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
PubChem CID139937818
Molecular FormulaC24H27ClN2O7S
Molecular Weight523.01 g/mol
Exact Mass522.12
IUPAC Name4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C24H27ClN2O7S/c1-3-12-26(13-4-2)14-11-17-5-10-21-20(15-17)27(16-24(32-21)33-22(28)23(29)34-24)35(30,31)19-8-6-18(25)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3
InChIKeyWDUMIOUNQONVKR-UHFFFAOYSA-N
XLogP3.35
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.01
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 45840718
methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51557359
methyl (2R)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51557360
3-(tert-butyl)-4-[(4-chlorophenyl)sulfonyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 4638466
butanedioic acid;N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108300
N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108301
2-[[4-(2-Chloro-6-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
CID 57904135
Tert-butyl 2-[[4-(2-chloro-6-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 57904148
Bis[4-(4-chlorophenyl)sulfonyl-6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-2-yl] butanedioate
CID 87834856
N-[2-[4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 90745857
4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
CID 139937815
4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
CID 139937816

Frequently Asked Questions

What is the IUPAC name of 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The IUPAC name of 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (CID 139937818) is 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.
What is the SMILES notation for 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The canonical SMILES for 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC1(OC(=O)C(=O)O1)O2.
What is the InChIKey of 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The InChIKey is WDUMIOUNQONVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O7S/c1-3-12-26(13-4-2)14-11-17-5-10-21-20(15-17)27(16-24(32-21)33-22(28)23(29)34-24)35(30,31)19-8-6-18(25)7-9-19/h5-10,15H,3-4,11-14,16H2,1-2H3.
What are the key properties of 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione has a molecular weight of 523.01 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-chlorophenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione is sourced from PubChem (CID 139937818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).