2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide

C20H24FN3O4S2 — CID 55546184

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O4S2/c1-14-3-9-18(10-4-14)30(27,28)23-12-11-22-20(26)15(2)29-13-19(25)24-17-7-5-16(21)6-8-17/h3-10,15,23H,11-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyNMJXZOJHSHIVCQ-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.29
Rot. Bonds10

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide (PubChem CID 55546184) has the molecular formula C20H24FN3O4S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
PubChem CID55546184
Molecular FormulaC20H24FN3O4S2
Molecular Weight453.56 g/mol
Exact Mass453.12
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O4S2/c1-14-3-9-18(10-4-14)30(27,28)23-12-11-22-20(26)15(2)29-13-19(25)24-17-7-5-16(21)6-8-17/h3-10,15,23H,11-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyNMJXZOJHSHIVCQ-UHFFFAOYSA-N
XLogP2.29
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 46592950
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 40626081
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 894224
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide (CID 55546184) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide?
The InChIKey is NMJXZOJHSHIVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S2/c1-14-3-9-18(10-4-14)30(27,28)23-12-11-22-20(26)15(2)29-13-19(25)24-17-7-5-16(21)6-8-17/h3-10,15,23H,11-13H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide has a molecular weight of 453.56 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide is sourced from PubChem (CID 55546184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).