1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea

C28H26F4N4O8S2 — CID 99648184

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c(F)c2F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C28H26F4N4O8S2/c29-21-23(31)26(44-20-7-3-16(4-8-20)34-28(38)36-18-10-12-46(41,42)14-18)24(32)22(30)25(21)43-19-5-1-15(2-6-19)33-27(37)35-17-9-11-45(39,40)13-17/h1-8,17-18H,9-14H2,(H2,33,35,37)(H2,34,36,38)/t17-,18-/m1/s1
InChIKeyDAXKSXFXJRMVSL-QZTJIDSGSA-N
MW686.66 g/mol
LogP4.44
Rot. Bonds8

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea (PubChem CID 99648184) has the molecular formula C28H26F4N4O8S2 and a molecular weight of 686.66 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
PubChem CID99648184
Molecular FormulaC28H26F4N4O8S2
Molecular Weight686.66 g/mol
Exact Mass686.11
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
SMILESO=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c(F)c2F)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C28H26F4N4O8S2/c29-21-23(31)26(44-20-7-3-16(4-8-20)34-28(38)36-18-10-12-46(41,42)14-18)24(32)22(30)25(21)43-19-5-1-15(2-6-19)33-27(37)35-17-9-11-45(39,40)13-17/h1-8,17-18H,9-14H2,(H2,33,35,37)(H2,34,36,38)/t17-,18-/m1/s1
InChIKeyDAXKSXFXJRMVSL-QZTJIDSGSA-N
XLogP4.44
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.66
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea with MolForge

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(6-methoxy-3-pyridinyl)urea
CID 94173421
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea (CID 99648184) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea is O=C(Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(NC(=O)N[C@@H]4CCS(=O)(=O)C4)cc3)c(F)c2F)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea?
The InChIKey is DAXKSXFXJRMVSL-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H26F4N4O8S2/c29-21-23(31)26(44-20-7-3-16(4-8-20)34-28(38)36-18-10-12-46(41,42)14-18)24(32)22(30)25(21)43-19-5-1-15(2-6-19)33-27(37)35-17-9-11-45(39,40)13-17/h1-8,17-18H,9-14H2,(H2,33,35,37)(H2,34,36,38)/t17-,18-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea has a molecular weight of 686.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea is sourced from PubChem (CID 99648184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).