N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

C33H29Cl2N5O6S — CID 68500626

About N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 68500626) has the molecular formula C33H29Cl2N5O6S and a molecular weight of 694.60 g/mol. Its IUPAC name is N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• PubChem CID: 68500626
• Molecular Formula: C33H29Cl2N5O6S
• Molecular Weight: 694.60 g/mol
• Exact Mass: 693.12
• IUPAC Name: N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2cc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cn3)ccc21
• InChI: InChI=1S/C33H29Cl2N5O6S/c1-38-28-7-4-24(46-32-9-3-23(18-36-32)37-47(42,43)25-5-6-26(34)27(35)17-25)15-22(28)16-29(38)33(41)40-12-10-39(11-13-40)19-21-2-8-30-31(14-21)45-20-44-30/h2-9,14-18,37H,10-13,19-20H2,1H3
• InChIKey: WPYOXDUHOYQUHD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The IUPAC name of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (CID 68500626) is N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The canonical SMILES for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is Cn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2cc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cn3)ccc21.

What is the InChIKey of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The InChIKey is WPYOXDUHOYQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O6S/c1-38-28-7-4-24(46-32-9-3-23(18-36-32)37-47(42,43)25-5-6-26(34)27(35)17-25)15-22(28)16-29(38)33(41)40-12-10-39(11-13-40)19-21-2-8-30-31(14-21)45-20-44-30/h2-9,14-18,37H,10-13,19-20H2,1H3.

What are the key properties of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 694.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 68500626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).