N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C25H22N2O4S — CID 40851726

IUPACN-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C[C@@H](C)CC3
InChIInChI=1S/C25H22N2O4S/c1-13-6-8-21-17(10-13)18-12-20(14(2)11-22(18)31-21)27-32(29,30)23-9-7-19-24-15(23)4-3-5-16(24)25(28)26-19/h3-5,7,9,11-13,27H,6,8,10H2,1-2H3,(H,26,28)/t13-/m0/s1
InChIKeyGQRSUVHCFAIHHU-ZDUSSCGKSA-N
MW446.53 g/mol
LogP5.39
Rot. Bonds3

About N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 40851726) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID40851726
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C[C@@H](C)CC3
InChIInChI=1S/C25H22N2O4S/c1-13-6-8-21-17(10-13)18-12-20(14(2)11-22(18)31-21)27-32(29,30)23-9-7-19-24-15(23)4-3-5-16(24)25(28)26-19/h3-5,7,9,11-13,27H,6,8,10H2,1-2H3,(H,26,28)/t13-/m0/s1
InChIKeyGQRSUVHCFAIHHU-ZDUSSCGKSA-N
XLogP5.39
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 40851726) is N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is Cc1cc2oc3c(c2cc1NS(=O)(=O)c1ccc2c4c(cccc14)C(=O)N2)C[C@@H](C)CC3.
What is the InChIKey of N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is GQRSUVHCFAIHHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-13-6-8-21-17(10-13)18-12-20(14(2)11-22(18)31-21)27-32(29,30)23-9-7-19-24-15(23)4-3-5-16(24)25(28)26-19/h3-5,7,9,11-13,27H,6,8,10H2,1-2H3,(H,26,28)/t13-/m0/s1.
What are the key properties of N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 446.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 40851726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).