3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide

C26H20BrN3O3S — CID 155548891

IUPAC3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3S(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C26H20BrN3O3S/c1-33-20-6-3-7-21(15-20)34(31,32)30-24-10-8-17(16-4-2-5-18(12-16)26(28)29)13-22(24)23-14-19(27)9-11-25(23)30/h2-15H,1H3,(H3,28,29)
InChIKeyHSGUNZLNFBGGEF-UHFFFAOYSA-N
MW534.44 g/mol
LogP5.75
Rot. Bonds5

About 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide

3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide (PubChem CID 155548891) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide
PubChem CID155548891
Molecular FormulaC26H20BrN3O3S
Molecular Weight534.44 g/mol
Exact Mass533.04
IUPAC Name3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3S(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C26H20BrN3O3S/c1-33-20-6-3-7-21(15-20)34(31,32)30-24-10-8-17(16-4-2-5-18(12-16)26(28)29)13-22(24)23-14-19(27)9-11-25(23)30/h2-15H,1H3,(H3,28,29)
InChIKeyHSGUNZLNFBGGEF-UHFFFAOYSA-N
XLogP5.75
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide (CID 155548891) is 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2ccc3c(c2)c2cc(Br)ccc2n3S(=O)(=O)c2cccc(OC)c2)c1.
What is the InChIKey of 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide?
The InChIKey is HSGUNZLNFBGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-33-20-6-3-7-21(15-20)34(31,32)30-24-10-8-17(16-4-2-5-18(12-16)26(28)29)13-22(24)23-14-19(27)9-11-25(23)30/h2-15H,1H3,(H3,28,29).
What are the key properties of 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide?
3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide has a molecular weight of 534.44 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-9-(3-methoxyphenyl)sulfonylcarbazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 155548891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).