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

C22H24Cl3N3O3S — CID 146535996

IUPACN-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide
SMILESCC(C)(c1ccc(-n2cnc(CNS(C)(=O)=O)c2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H24Cl3N3O3S/c1-22(2,16-10-19(24)21(20(25)11-16)31-9-8-23)15-4-6-18(7-5-15)28-13-17(26-14-28)12-27-32(3,29)30/h4-7,10-11,13-14,27H,8-9,12H2,1-3H3
InChIKeyLZIJKBVGVUWLCQ-UHFFFAOYSA-N
MW516.88 g/mol
LogP5.17
Rot. Bonds9

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

N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide (PubChem CID 146535996) has the molecular formula C22H24Cl3N3O3S and a molecular weight of 516.88 g/mol. Its IUPAC name is N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide
PubChem CID146535996
Molecular FormulaC22H24Cl3N3O3S
Molecular Weight516.88 g/mol
Exact Mass515.06
IUPAC NameN-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide
SMILESCC(C)(c1ccc(-n2cnc(CNS(C)(=O)=O)c2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H24Cl3N3O3S/c1-22(2,16-10-19(24)21(20(25)11-16)31-9-8-23)15-4-6-18(7-5-15)28-13-17(26-14-28)12-27-32(3,29)30/h4-7,10-11,13-14,27H,8-9,12H2,1-3H3
InChIKeyLZIJKBVGVUWLCQ-UHFFFAOYSA-N
XLogP5.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.88
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
CID 151308740
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
CID 146536002
methyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146484396
N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide
CID 151034328
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
CID 146520539
ethyl 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]benzoate
CID 146520530
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-[3-[2-cyano-4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-methylanilino]-2-oxopropyl]methanesulfonamide
CID 156545203
N-[1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
CID 169251892
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
CID 146520295
2-[2,6-dichloro-4-[2-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]propan-2-yl]phenoxy]acetamide
CID 156545197
3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-N-methyl-1,2-oxazol-5-amine;hydrochloride
CID 175148168

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide (CID 146535996) is N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide is CC(C)(c1ccc(-n2cnc(CNS(C)(=O)=O)c2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.
What is the InChIKey of N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide?
The InChIKey is LZIJKBVGVUWLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O3S/c1-22(2,16-10-19(24)21(20(25)11-16)31-9-8-23)15-4-6-18(7-5-15)28-13-17(26-14-28)12-27-32(3,29)30/h4-7,10-11,13-14,27H,8-9,12H2,1-3H3.
What are the key properties of N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide?
N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide has a molecular weight of 516.88 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenyl]imidazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 146535996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).