N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C21H15N3O4S — CID 166228985

IUPACN-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc4nc(C5CC5)oc4c3)c3cccc1c23
InChIInChI=1S/C21H15N3O4S/c25-20-14-3-1-2-13-18(9-8-16(22-20)19(13)14)29(26,27)24-12-6-7-15-17(10-12)28-21(23-15)11-4-5-11/h1-3,6-11,24H,4-5H2,(H,22,25)
InChIKeyUIPMEOLRFGMVLH-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.22
Rot. Bonds4

About N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 166228985) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID166228985
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC NameN-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESO=C1Nc2ccc(S(=O)(=O)Nc3ccc4nc(C5CC5)oc4c3)c3cccc1c23
InChIInChI=1S/C21H15N3O4S/c25-20-14-3-1-2-13-18(9-8-16(22-20)19(13)14)29(26,27)24-12-6-7-15-17(10-12)28-21(23-15)11-4-5-11/h1-3,6-11,24H,4-5H2,(H,22,25)
InChIKeyUIPMEOLRFGMVLH-UHFFFAOYSA-N
XLogP4.22
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 166228985) is N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide is O=C1Nc2ccc(S(=O)(=O)Nc3ccc4nc(C5CC5)oc4c3)c3cccc1c23.
What is the InChIKey of N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is UIPMEOLRFGMVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-20-14-3-1-2-13-18(9-8-16(22-20)19(13)14)29(26,27)24-12-6-7-15-17(10-12)28-21(23-15)11-4-5-11/h1-3,6-11,24H,4-5H2,(H,22,25).
What are the key properties of N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 405.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 166228985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).