2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide

C27H31FN2O6S — CID 30301649

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
SMILESCCOc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H31FN2O6S/c1-4-36-21-13-11-20(12-14-21)8-7-17-29-27(31)19-30(24-10-6-5-9-23(24)28)37(32,33)22-15-16-25(34-2)26(18-22)35-3/h5-6,9-16,18H,4,7-8,17,19H2,1-3H3,(H,29,31)
InChIKeyNQGQWGZIKIKLTC-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.19
Rot. Bonds13

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide (PubChem CID 30301649) has the molecular formula C27H31FN2O6S and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
PubChem CID30301649
Molecular FormulaC27H31FN2O6S
Molecular Weight530.62 g/mol
Exact Mass530.19
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
SMILESCCOc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H31FN2O6S/c1-4-36-21-13-11-20(12-14-21)8-7-17-29-27(31)19-30(24-10-6-5-9-23(24)28)37(32,33)22-15-16-25(34-2)26(18-22)35-3/h5-6,9-16,18H,4,7-8,17,19H2,1-3H3,(H,29,31)
InChIKeyNQGQWGZIKIKLTC-UHFFFAOYSA-N
XLogP4.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 43896535
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 43901277
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 30215393
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-ethoxyphenyl)acetamide
CID 30272598
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 30272123
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 30273469
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide (CID 30301649) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide is CCOc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?
The InChIKey is NQGQWGZIKIKLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O6S/c1-4-36-21-13-11-20(12-14-21)8-7-17-29-27(31)19-30(24-10-6-5-9-23(24)28)37(32,33)22-15-16-25(34-2)26(18-22)35-3/h5-6,9-16,18H,4,7-8,17,19H2,1-3H3,(H,29,31).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide has a molecular weight of 530.62 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30301649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).