N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

C25H27Cl2N3O4S — CID 146520315

IUPACN-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(CCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCCl)c(C#N)c1
InChIInChI=1S/C25H27Cl2N3O4S/c1-25(2,20-13-18(15-28)23(22(27)14-20)33-12-4-11-26)19-8-5-17(6-9-19)7-10-21-16-34-24(29-21)30-35(3,31)32/h5-6,8-9,13-14,16H,4,7,10-12H2,1-3H3,(H,29,30)
InChIKeySHZUXFQWUQPCPX-UHFFFAOYSA-N
MW536.48 g/mol
LogP5.69
Rot. Bonds11

About N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146520315) has the molecular formula C25H27Cl2N3O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146520315
Molecular FormulaC25H27Cl2N3O4S
Molecular Weight536.48 g/mol
Exact Mass535.11
IUPAC NameN-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(CCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCCl)c(C#N)c1
InChIInChI=1S/C25H27Cl2N3O4S/c1-25(2,20-13-18(15-28)23(22(27)14-20)33-12-4-11-26)19-8-5-17(6-9-19)7-10-21-16-34-24(29-21)30-35(3,31)32/h5-6,8-9,13-14,16H,4,7,10-12H2,1-3H3,(H,29,30)
InChIKeySHZUXFQWUQPCPX-UHFFFAOYSA-N
XLogP5.69
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-[2-(4-butoxy-3-chloro-5-cyanophenyl)propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 159694793
N-[4-[[4-[2-[3-chloro-4-(2-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146521673
N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 158536684
N-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]methanesulfonamide
CID 166044759
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146536085
N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 159299094
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
CID 146520295
N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
CID 146535929
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
CID 155154794
N-[6-amino-5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide
CID 167703667
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(1-methylsulfonylethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 146536050
2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
CID 162689872

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146520315) is N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(CCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is SHZUXFQWUQPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4S/c1-25(2,20-13-18(15-28)23(22(27)14-20)33-12-4-11-26)19-8-5-17(6-9-19)7-10-21-16-34-24(29-21)30-35(3,31)32/h5-6,8-9,13-14,16H,4,7,10-12H2,1-3H3,(H,29,30).
What are the key properties of N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 536.48 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146520315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).