1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole

C30H22BrN3O4S2 — CID 155147307

IUPAC1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole
SMILESCc1ccc2[nH]c3c(-c4ccc(S(=O)(=O)c5ccc(S(=O)(=O)c6ccc(Br)cc6)nn5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C30H22BrN3O4S2/c1-18-3-12-27-25(15-18)26-17-19(2)16-24(30(26)32-27)20-4-8-22(9-5-20)39(35,36)28-13-14-29(34-33-28)40(37,38)23-10-6-21(31)7-11-23/h3-17,32H,1-2H3
InChIKeyVGYXKWUPFCAKDR-UHFFFAOYSA-N
MW632.56 g/mol
LogP6.82
Rot. Bonds5

About 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole

1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole (PubChem CID 155147307) has the molecular formula C30H22BrN3O4S2 and a molecular weight of 632.56 g/mol. Its IUPAC name is 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole.

Molecular Properties

Compound Name1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole
PubChem CID155147307
Molecular FormulaC30H22BrN3O4S2
Molecular Weight632.56 g/mol
Exact Mass631.02
IUPAC Name1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole
SMILESCc1ccc2[nH]c3c(-c4ccc(S(=O)(=O)c5ccc(S(=O)(=O)c6ccc(Br)cc6)nn5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C30H22BrN3O4S2/c1-18-3-12-27-25(15-18)26-17-19(2)16-24(30(26)32-27)20-4-8-22(9-5-20)39(35,36)28-13-14-29(34-33-28)40(37,38)23-10-6-21(31)7-11-23/h3-17,32H,1-2H3
InChIKeyVGYXKWUPFCAKDR-UHFFFAOYSA-N
XLogP6.82
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole?
The IUPAC name of 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole (CID 155147307) is 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole.
What is the SMILES notation for 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole?
The canonical SMILES for 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole is Cc1ccc2[nH]c3c(-c4ccc(S(=O)(=O)c5ccc(S(=O)(=O)c6ccc(Br)cc6)nn5)cc4)cc(C)cc3c2c1.
What is the InChIKey of 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole?
The InChIKey is VGYXKWUPFCAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN3O4S2/c1-18-3-12-27-25(15-18)26-17-19(2)16-24(30(26)32-27)20-4-8-22(9-5-20)39(35,36)28-13-14-29(34-33-28)40(37,38)23-10-6-21(31)7-11-23/h3-17,32H,1-2H3.
What are the key properties of 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole?
1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole has a molecular weight of 632.56 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole is sourced from PubChem (CID 155147307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).