4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride

C18H20ClNO6S — CID 154181600

IUPAC4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
SMILESCOc1cc(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20ClNO6S/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-9-8-12-4-6-14(7-5-12)27(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)
InChIKeySAJLLULZPJIUMU-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.61
Rot. Bonds8

About 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride

4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride (PubChem CID 154181600) has the molecular formula C18H20ClNO6S and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
PubChem CID154181600
Molecular FormulaC18H20ClNO6S
Molecular Weight413.88 g/mol
Exact Mass413.07
IUPAC Name4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
SMILESCOc1cc(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20ClNO6S/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-9-8-12-4-6-14(7-5-12)27(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)
InChIKeySAJLLULZPJIUMU-UHFFFAOYSA-N
XLogP2.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27646735
N-[2-(4-fluoro-3-methylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110787367
N-[2-(2-hydroxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110605237
2-chloro-6-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 84576032
3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 146025489
3,4,5-trimethoxy-N-[2-(2H-tetrazol-5-yl)ethyl]benzamide
CID 110720007
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
CID 84580650

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride (CID 154181600) is 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride is COc1cc(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride?
The InChIKey is SAJLLULZPJIUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6S/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-9-8-12-4-6-14(7-5-12)27(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride?
4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride has a molecular weight of 413.88 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 154181600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).