4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide

C21H26FN3O6S2 — CID 30757530

IUPAC4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H26FN3O6S2/c1-31-17-6-8-18(9-7-17)32(27,28)24-12-11-23-21(26)16-5-10-19(22)20(15-16)33(29,30)25-13-3-2-4-14-25/h5-10,15,24H,2-4,11-14H2,1H3,(H,23,26)
InChIKeyNSMNLOURWRRGEP-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.72
Rot. Bonds9

About 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 30757530) has the molecular formula C21H26FN3O6S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID30757530
Molecular FormulaC21H26FN3O6S2
Molecular Weight499.59 g/mol
Exact Mass499.12
IUPAC Name4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C21H26FN3O6S2/c1-31-17-6-8-18(9-7-17)32(27,28)24-12-11-23-21(26)16-5-10-19(22)20(15-16)33(29,30)25-13-3-2-4-14-25/h5-10,15,24H,2-4,11-14H2,1H3,(H,23,26)
InChIKeyNSMNLOURWRRGEP-UHFFFAOYSA-N
XLogP1.72
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 33341002
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]benzamide
CID 40718070
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
2-(4-methoxyphenoxy)ethyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16528975
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529092
4-fluoro-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55763825
4-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46596810
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55785896
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 30757530) is 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide is COc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is NSMNLOURWRRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6S2/c1-31-17-6-8-18(9-7-17)32(27,28)24-12-11-23-21(26)16-5-10-19(22)20(15-16)33(29,30)25-13-3-2-4-14-25/h5-10,15,24H,2-4,11-14H2,1H3,(H,23,26).
What are the key properties of 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 499.59 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 30757530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).