N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide

C20H22Cl3NO5S — CID 155153389

IUPACN-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)COc1cccc(Cc2ccc(Cl)c(OCCCCl)c2Cl)c1
InChIInChI=1S/C20H22Cl3NO5S/c1-30(26,27)24-12-16(25)13-29-17-5-2-4-14(11-17)10-15-6-7-18(22)20(19(15)23)28-9-3-8-21/h2,4-7,11,24H,3,8-10,12-13H2,1H3
InChIKeyLZSZREYVGOYHAT-UHFFFAOYSA-N
MW494.82 g/mol
LogP4.09
Rot. Bonds12

About N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide

N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide (PubChem CID 155153389) has the molecular formula C20H22Cl3NO5S and a molecular weight of 494.82 g/mol. Its IUPAC name is N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide
PubChem CID155153389
Molecular FormulaC20H22Cl3NO5S
Molecular Weight494.82 g/mol
Exact Mass493.03
IUPAC NameN-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)COc1cccc(Cc2ccc(Cl)c(OCCCCl)c2Cl)c1
InChIInChI=1S/C20H22Cl3NO5S/c1-30(26,27)24-12-16(25)13-29-17-5-2-4-14(11-17)10-15-6-7-18(22)20(19(15)23)28-9-3-8-21/h2,4-7,11,24H,3,8-10,12-13H2,1H3
InChIKeyLZSZREYVGOYHAT-UHFFFAOYSA-N
XLogP4.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.82
LogP ≤ 54.09
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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Related Compounds

N-[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]anilino]-2-oxopropyl]methanesulfonamide
CID 151308740
1-[4-[3-[3,5-dichloro-4-(3-chloropropoxy)phenyl]oxetan-3-yl]phenoxy]-3-[[dihydroxy(methyl)-λ4-sulfanyl]amino]propan-2-one
CID 153368186
2-[2,6-dichloro-4-[2-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]propan-2-yl]phenoxy]acetamide
CID 156545197
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
[3-(3-chloropropoxy)phenyl]methanol
CID 15724711
2-(methanesulfonamido)-N-[3-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 75370891
1-(4-chloro-3-ethylphenoxy)-3-phenylpropan-2-one
CID 62032160
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(3-ethylphenoxy)acetamide
CID 54785354
1-(3-butoxyphenyl)butan-2-one
CID 82161239
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191009
N-(5-chloropentyl)-2-(3-methoxyphenyl)acetamide
CID 107321415

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide (CID 155153389) is N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide is CS(=O)(=O)NCC(=O)COc1cccc(Cc2ccc(Cl)c(OCCCCl)c2Cl)c1.
What is the InChIKey of N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide?
The InChIKey is LZSZREYVGOYHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3NO5S/c1-30(26,27)24-12-16(25)13-29-17-5-2-4-14(11-17)10-15-6-7-18(22)20(19(15)23)28-9-3-8-21/h2,4-7,11,24H,3,8-10,12-13H2,1H3.
What are the key properties of N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide?
N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide has a molecular weight of 494.82 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2,4-dichloro-3-(3-chloropropoxy)phenyl]methyl]phenoxy]-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 155153389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).