2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione

C26H24ClN3O4S — CID 101372708

IUPAC2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)cccc12
InChIInChI=1S/C26H24ClN3O4S/c1-28(2)21-11-5-10-18-17(21)9-6-12-22(18)35(33,34)30-15-13-29(14-16-30)24-23(27)25(31)19-7-3-4-8-20(19)26(24)32/h3-12H,13-16H2,1-2H3
InChIKeyZWABUFZUKAUXKD-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione

2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione (PubChem CID 101372708) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
PubChem CID101372708
Molecular FormulaC26H24ClN3O4S
Molecular Weight510.02 g/mol
Exact Mass509.12
IUPAC Name2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)cccc12
InChIInChI=1S/C26H24ClN3O4S/c1-28(2)21-11-5-10-18-17(21)9-6-12-22(18)35(33,34)30-15-13-29(14-16-30)24-23(27)25(31)19-7-3-4-8-20(19)26(24)32/h3-12H,13-16H2,1-2H3
InChIKeyZWABUFZUKAUXKD-UHFFFAOYSA-N
XLogP3.74
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione (CID 101372708) is 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione is CN(C)c1cccc2c(S(=O)(=O)N3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)cccc12.
What is the InChIKey of 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is ZWABUFZUKAUXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-28(2)21-11-5-10-18-17(21)9-6-12-22(18)35(33,34)30-15-13-29(14-16-30)24-23(27)25(31)19-7-3-4-8-20(19)26(24)32/h3-12H,13-16H2,1-2H3.
What are the key properties of 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione?
2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 510.02 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 101372708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).