4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C14H17BrClNO4S — CID 102114064

IUPAC4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCCCl)cc1
InChIInChI=1S/C14H17BrClNO4S/c1-10-4-6-11(7-5-10)22(19,20)17-13(9-21-14(17)18)12(15)3-2-8-16/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyZPNICVMMJBFSBB-UHFFFAOYSA-N
MW410.72 g/mol
LogP3.29
Rot. Bonds6

About 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 102114064) has the molecular formula C14H17BrClNO4S and a molecular weight of 410.72 g/mol. Its IUPAC name is 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID102114064
Molecular FormulaC14H17BrClNO4S
Molecular Weight410.72 g/mol
Exact Mass408.98
IUPAC Name4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCCCl)cc1
InChIInChI=1S/C14H17BrClNO4S/c1-10-4-6-11(7-5-10)22(19,20)17-13(9-21-14(17)18)12(15)3-2-8-16/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyZPNICVMMJBFSBB-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 139191972
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
3-[[1-(4-methylphenyl)sulfonylazetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122275171
(4aS,7S,7aS)-7-hydroxy-5-(4-methylphenyl)sulfonyl-1,4,4a,6,7,7a-hexahydropyrrolo[3,2-d][1,3]oxazin-2-one
CID 139190403
(4S)-3-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130344752
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 56590691
[2-oxo-3-(propan-2-ylamino)-1,3-oxazolidin-4-yl]methyl 4-methylbenzenesulfonate
CID 57108020

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 102114064) is 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCCCl)cc1.
What is the InChIKey of 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is ZPNICVMMJBFSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4S/c1-10-4-6-11(7-5-10)22(19,20)17-13(9-21-14(17)18)12(15)3-2-8-16/h4-7,12-13H,2-3,8-9H2,1H3.
What are the key properties of 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 410.72 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).