sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride

C17H17Cl3N3NaO5S2 — CID 174432990

IUPACsodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride
SMILESNC(=O)N(c1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1O)c1cccc(Cl)c1Cl.[H-].[Na+]
InChIInChI=1S/C17H16Cl3N3O5S2.Na.H/c18-10-2-1-3-12(14(10)20)23(17(21)25)13-5-4-11(19)16(15(13)24)30(27,28)22-6-8-29(26)9-7-22;;/h1-5,24H,6-9H2,(H2,21,25);;/q;+1;-1
InChIKeyHOKVMZQMRKNSIM-UHFFFAOYSA-N
MW536.82 g/mol
LogP0.44
Rot. Bonds4

About sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride

sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride (PubChem CID 174432990) has the molecular formula C17H17Cl3N3NaO5S2 and a molecular weight of 536.82 g/mol. Its IUPAC name is sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride.

Molecular Properties

Compound Namesodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride
PubChem CID174432990
Molecular FormulaC17H17Cl3N3NaO5S2
Molecular Weight536.82 g/mol
Exact Mass534.96
IUPAC Namesodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride
SMILESNC(=O)N(c1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1O)c1cccc(Cl)c1Cl.[H-].[Na+]
InChIInChI=1S/C17H16Cl3N3O5S2.Na.H/c18-10-2-1-3-12(14(10)20)23(17(21)25)13-5-4-11(19)16(15(13)24)30(27,28)22-6-8-29(26)9-7-22;;/h1-5,24H,6-9H2,(H2,21,25);;/q;+1;-1
InChIKeyHOKVMZQMRKNSIM-UHFFFAOYSA-N
XLogP0.44
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.82
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
CID 11627659
1-[4-chloro-2-hydroxy-3-(methylsulfamoyl)phenyl]-1-(2,3-dichlorophenyl)urea
CID 54015879
1-(2,3-dichlorophenyl)-1-(2-hydroxy-4-propan-2-ylphenyl)urea
CID 154451516
1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea
CID 88541976
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7898414
1-(2-chloro-3-fluorophenyl)-1-[4-chloro-2-hydroxy-3-[(4-oxopiperidin-1-yl)sulfamoyl]phenyl]-2-cyanoguanidine
CID 174452303
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
(3S)-1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine
CID 94340426
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355
2-amino-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119270072
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46636580
N-(3-carbamoyl-4-chlorophenyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 46570709

Frequently Asked Questions

What is the IUPAC name of sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride?
The IUPAC name of sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride (CID 174432990) is sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride.
What is the SMILES notation for sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride?
The canonical SMILES for sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride is NC(=O)N(c1ccc(Cl)c(S(=O)(=O)N2CCS(=O)CC2)c1O)c1cccc(Cl)c1Cl.[H-].[Na+].
What is the InChIKey of sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride?
The InChIKey is HOKVMZQMRKNSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O5S2.Na.H/c18-10-2-1-3-12(14(10)20)23(17(21)25)13-5-4-11(19)16(15(13)24)30(27,28)22-6-8-29(26)9-7-22;;/h1-5,24H,6-9H2,(H2,21,25);;/q;+1;-1.
What are the key properties of sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride?
sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride has a molecular weight of 536.82 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-1-(2,3-dichlorophenyl)urea;hydride is sourced from PubChem (CID 174432990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).