2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride

C25H23Cl3N6O5S — CID 68585637

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride (PubChem CID 68585637) has the molecular formula C25H23Cl3N6O5S and a molecular weight of 625.92 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride
• PubChem CID: 68585637
• Molecular Formula: C25H23Cl3N6O5S
• Molecular Weight: 625.92 g/mol
• Exact Mass: 624.05
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)CN(c1ccc2c(ccn2-c2cnc(C(=O)N3CCNCC3)cn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H22Cl2N6O5S.ClH/c26-17-10-18(27)12-20(11-17)39(37,38)33(15-24(34)35)19-1-2-22-16(9-19)3-6-32(22)23-14-29-21(13-30-23)25(36)31-7-4-28-5-8-31;/h1-3,6,9-14,28H,4-5,7-8,15H2,(H,34,35);1H
• InChIKey: YYJUSHSEDYYDDB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.92
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride (CID 68585637) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride is Cl.O=C(O)CN(c1ccc2c(ccn2-c2cnc(C(=O)N3CCNCC3)cn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride?

The InChIKey is YYJUSHSEDYYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O5S.ClH/c26-17-10-18(27)12-20(11-17)39(37,38)33(15-24(34)35)19-1-2-22-16(9-19)3-6-32(22)23-14-29-21(13-30-23)25(36)31-7-4-28-5-8-31;/h1-3,6,9-14,28H,4-5,7-8,15H2,(H,34,35);1H.

What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride?

2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride has a molecular weight of 625.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[5-(piperazine-1-carbonyl)pyrazin-2-yl]indol-5-yl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 68585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).