N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

C33H32Cl2FN5O6S — CID 68526035

About N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 68526035) has the molecular formula C33H32Cl2FN5O6S and a molecular weight of 716.62 g/mol. Its IUPAC name is N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• PubChem CID: 68526035
• Molecular Formula: C33H32Cl2FN5O6S
• Molecular Weight: 716.62 g/mol
• Exact Mass: 715.14
• IUPAC Name: N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• SMILES: CC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1
• InChI: InChI=1S/C33H32Cl2FN5O6S/c1-21(14-33(42)41-12-10-40(11-13-41)19-22-2-7-30-31(15-22)46-20-45-30)38-23-3-8-29(28(36)16-23)47-32-9-4-24(18-37-32)39-48(43,44)25-5-6-26(34)27(35)17-25/h2-9,15-18,21,38-39H,10-14,19-20H2,1H3
• InChIKey: UDKSZRJNHPZMMN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The IUPAC name of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (CID 68526035) is N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The canonical SMILES for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is CC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1.

What is the InChIKey of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The InChIKey is UDKSZRJNHPZMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2FN5O6S/c1-21(14-33(42)41-12-10-40(11-13-41)19-22-2-7-30-31(15-22)46-20-45-30)38-23-3-8-29(28(36)16-23)47-32-9-4-24(18-37-32)39-48(43,44)25-5-6-26(34)27(35)17-25/h2-9,15-18,21,38-39H,10-14,19-20H2,1H3.

What are the key properties of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 716.62 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 68526035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).