N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide

C23H25Cl3N2O4S — CID 146484282

IUPACN-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2cc(CNS(C)(=O)=O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O4S/c1-23(2,17-11-19(25)22(20(26)12-17)31-10-4-9-24)16-7-5-15(6-8-16)21-13-18(32-28-21)14-27-33(3,29)30/h5-8,11-13,27H,4,9-10,14H2,1-3H3
InChIKeyMJLFHIOUURNZQT-UHFFFAOYSA-N
MW531.89 g/mol
LogP6.03
Rot. Bonds10

About N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide

N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide (PubChem CID 146484282) has the molecular formula C23H25Cl3N2O4S and a molecular weight of 531.89 g/mol. Its IUPAC name is N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide
PubChem CID146484282
Molecular FormulaC23H25Cl3N2O4S
Molecular Weight531.89 g/mol
Exact Mass530.06
IUPAC NameN-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide
SMILESCC(C)(c1ccc(-c2cc(CNS(C)(=O)=O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O4S/c1-23(2,17-11-19(25)22(20(26)12-17)31-10-4-9-24)16-7-5-15(6-8-16)21-13-18(32-28-21)14-27-33(3,29)30/h5-8,11-13,27H,4,9-10,14H2,1-3H3
InChIKeyMJLFHIOUURNZQT-UHFFFAOYSA-N
XLogP6.03
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide (CID 146484282) is N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide is CC(C)(c1ccc(-c2cc(CNS(C)(=O)=O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide?
The InChIKey is MJLFHIOUURNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O4S/c1-23(2,17-11-19(25)22(20(26)12-17)31-10-4-9-24)16-7-5-15(6-8-16)21-13-18(32-28-21)14-27-33(3,29)30/h5-8,11-13,27H,4,9-10,14H2,1-3H3.
What are the key properties of N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide?
N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide has a molecular weight of 531.89 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 146484282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).