1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone

C27H21ClF7N3O3S — CID 122678946

IUPAC1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CCC2(S(=O)(=O)c3cccc(Cl)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C27H21ClF7N3O3S/c28-19-2-1-3-20(14-19)42(40,41)24-9-11-38(23(39)12-16-8-10-36-37-15-16)22(24)7-4-17-13-18(5-6-21(17)24)25(29,26(30,31)32)27(33,34)35/h1-3,5-6,8,10,13-15,22H,4,7,9,11-12H2
InChIKeyRCBBIBUSYNZLMW-UHFFFAOYSA-N
MW635.99 g/mol
LogP5.88
Rot. Bonds5

About 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone

1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone (PubChem CID 122678946) has the molecular formula C27H21ClF7N3O3S and a molecular weight of 635.99 g/mol. Its IUPAC name is 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone.

Molecular Properties

Compound Name1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
PubChem CID122678946
Molecular FormulaC27H21ClF7N3O3S
Molecular Weight635.99 g/mol
Exact Mass635.09
IUPAC Name1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CCC2(S(=O)(=O)c3cccc(Cl)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C27H21ClF7N3O3S/c28-19-2-1-3-20(14-19)42(40,41)24-9-11-38(23(39)12-16-8-10-36-37-15-16)22(24)7-4-17-13-18(5-6-21(17)24)25(29,26(30,31)32)27(33,34)35/h1-3,5-6,8,10,13-15,22H,4,7,9,11-12H2
InChIKeyRCBBIBUSYNZLMW-UHFFFAOYSA-N
XLogP5.88
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The IUPAC name of 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone (CID 122678946) is 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone.
What is the SMILES notation for 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The canonical SMILES for 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone is O=C(Cc1ccnnc1)N1CCC2(S(=O)(=O)c3cccc(Cl)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.
What is the InChIKey of 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The InChIKey is RCBBIBUSYNZLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF7N3O3S/c28-19-2-1-3-20(14-19)42(40,41)24-9-11-38(23(39)12-16-8-10-36-37-15-16)22(24)7-4-17-13-18(5-6-21(17)24)25(29,26(30,31)32)27(33,34)35/h1-3,5-6,8,10,13-15,22H,4,7,9,11-12H2.
What are the key properties of 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone has a molecular weight of 635.99 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone is sourced from PubChem (CID 122678946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).