N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide

C20H23IN2O4S2 — CID 155169521

IUPACN-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide
SMILESCCC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(I)c3)cc2)CCS1
InChIInChI=1S/C20H23IN2O4S2/c1-3-16-13-23(10-11-28-16)29(25,26)17-7-5-15(6-8-17)22-20(24)14-4-9-19(27-2)18(21)12-14/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyDRTHQYVRBVHKGC-UHFFFAOYSA-N
MW546.45 g/mol
LogP4.07
Rot. Bonds6

About N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide

N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide (PubChem CID 155169521) has the molecular formula C20H23IN2O4S2 and a molecular weight of 546.45 g/mol. Its IUPAC name is N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide
PubChem CID155169521
Molecular FormulaC20H23IN2O4S2
Molecular Weight546.45 g/mol
Exact Mass546.01
IUPAC NameN-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide
SMILESCCC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(I)c3)cc2)CCS1
InChIInChI=1S/C20H23IN2O4S2/c1-3-16-13-23(10-11-28-16)29(25,26)17-7-5-15(6-8-17)22-20(24)14-4-9-19(27-2)18(21)12-14/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyDRTHQYVRBVHKGC-UHFFFAOYSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
3-iodo-4-methoxy-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 4929820
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
CID 41080620
3-iodo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218730
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21368139
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
4-(difluoromethoxy)-3-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252591
N-(4-anilinophenyl)-3-iodo-4-methoxybenzamide
CID 1010448
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide (CID 155169521) is N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide is CCC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(I)c3)cc2)CCS1.
What is the InChIKey of N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide?
The InChIKey is DRTHQYVRBVHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O4S2/c1-3-16-13-23(10-11-28-16)29(25,26)17-7-5-15(6-8-17)22-20(24)14-4-9-19(27-2)18(21)12-14/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide?
N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide has a molecular weight of 546.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethylthiomorpholin-4-yl)sulfonylphenyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 155169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).