2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide

C28H33N3O5S2 — CID 165385472

IUPAC2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide
SMILESC#CCON=C1c2cc(S(=O)(=O)NC3CCCCC3)ccc2-c2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIInChI=1S/C28H33N3O5S2/c1-2-17-36-29-28-26-18-22(37(32,33)30-20-9-5-3-6-10-20)13-15-24(26)25-16-14-23(19-27(25)28)38(34,35)31-21-11-7-4-8-12-21/h1,13-16,18-21,30-31H,3-12,17H2
InChIKeyAXDCAHJLVPJMHD-UHFFFAOYSA-N
MW555.72 g/mol
LogP4.29
Rot. Bonds8

About 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide

2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide (PubChem CID 165385472) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide
PubChem CID165385472
Molecular FormulaC28H33N3O5S2
Molecular Weight555.72 g/mol
Exact Mass555.19
IUPAC Name2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide
SMILESC#CCON=C1c2cc(S(=O)(=O)NC3CCCCC3)ccc2-c2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIInChI=1S/C28H33N3O5S2/c1-2-17-36-29-28-26-18-22(37(32,33)30-20-9-5-3-6-10-20)13-15-24(26)25-16-14-23(19-27(25)28)38(34,35)31-21-11-7-4-8-12-21/h1,13-16,18-21,30-31H,3-12,17H2
InChIKeyAXDCAHJLVPJMHD-UHFFFAOYSA-N
XLogP4.29
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2,3-dioxo-1H-indole-5-sulfonamide
CID 5115250
prop-2-ynyl N-cyclohexylsulfamate
CID 123876723
N-cyclohexyl-3,4-difluorobenzenesulfonamide
CID 19681091
3-amino-N-cycloheptyl-4-ethylbenzenesulfonamide
CID 43258911
N-cycloheptyl-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8777926
4-chloro-N-cyclohexyl-3-ethoxybenzenesulfonamide
CID 25248820
4-amino-N-cyclodecylbenzenesulfonamide
CID 90455423
4-(aminomethyl)-N-cyclohexylbenzenesulfonamide
CID 16781327
N-cyclooctyl-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100608093
4-bromo-N-cyclooctyl-3-fluorobenzenesulfonamide
CID 107649910
N-cycloheptyl-3-methyl-4-propoxybenzenesulfonamide
CID 35202091
3-amino-N-cyclohexyl-4-methoxybenzenesulfonamide
CID 43105855

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide?
The IUPAC name of 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide (CID 165385472) is 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide.
What is the SMILES notation for 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide?
The canonical SMILES for 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide is C#CCON=C1c2cc(S(=O)(=O)NC3CCCCC3)ccc2-c2ccc(S(=O)(=O)NC3CCCCC3)cc21.
What is the InChIKey of 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide?
The InChIKey is AXDCAHJLVPJMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-2-17-36-29-28-26-18-22(37(32,33)30-20-9-5-3-6-10-20)13-15-24(26)25-16-14-23(19-27(25)28)38(34,35)31-21-11-7-4-8-12-21/h1,13-16,18-21,30-31H,3-12,17H2.
What are the key properties of 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide?
2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide has a molecular weight of 555.72 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-dicyclohexyl-9-prop-2-ynoxyiminofluorene-2,7-disulfonamide is sourced from PubChem (CID 165385472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).