3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide

C22H28ClFN4O3S — CID 68971728

IUPAC3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28ClFN4O3S/c1-15(12-22(25)29)27-10-8-19(9-11-27)28(14-16-13-17(23)2-7-21(16)24)18-3-5-20(6-4-18)32(26,30)31/h2-7,13,15,19H,8-12,14H2,1H3,(H2,25,29)(H2,26,30,31)
InChIKeyXZEMFBNLGKCVIK-UHFFFAOYSA-N
MW483.01 g/mol
LogP2.86
Rot. Bonds8

About 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide

3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide (PubChem CID 68971728) has the molecular formula C22H28ClFN4O3S and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide
PubChem CID68971728
Molecular FormulaC22H28ClFN4O3S
Molecular Weight483.01 g/mol
Exact Mass482.16
IUPAC Name3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide
SMILESCC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28ClFN4O3S/c1-15(12-22(25)29)27-10-8-19(9-11-27)28(14-16-13-17(23)2-7-21(16)24)18-3-5-20(6-4-18)32(26,30)31/h2-7,13,15,19H,8-12,14H2,1H3,(H2,25,29)(H2,26,30,31)
InChIKeyXZEMFBNLGKCVIK-UHFFFAOYSA-N
XLogP2.86
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide?
The IUPAC name of 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide (CID 68971728) is 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide.
What is the SMILES notation for 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide?
The canonical SMILES for 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide is CC(CC(N)=O)N1CCC(N(Cc2cc(Cl)ccc2F)c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide?
The InChIKey is XZEMFBNLGKCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O3S/c1-15(12-22(25)29)27-10-8-19(9-11-27)28(14-16-13-17(23)2-7-21(16)24)18-3-5-20(6-4-18)32(26,30)31/h2-7,13,15,19H,8-12,14H2,1H3,(H2,25,29)(H2,26,30,31).
What are the key properties of 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide?
3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide has a molecular weight of 483.01 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[(5-chloro-2-fluorophenyl)methyl]-4-sulfamoylanilino]piperidin-1-yl]butanamide is sourced from PubChem (CID 68971728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).