1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide

C42H36N4O4S2 — CID 132551488

IUPAC1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide
SMILESC#CN[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](c3ccccc3)[C@H](NC#C)c3ccccc3)cccc12)c1ccccc1
InChIInChI=1S/C42H36N4O4S2/c1-3-43-39(31-19-9-5-10-20-31)41(33-23-13-7-14-24-33)45-51(47,48)37-29-17-28-36-35(37)27-18-30-38(36)52(49,50)46-42(34-25-15-8-16-26-34)40(44-4-2)32-21-11-6-12-22-32/h1-2,5-30,39-46H/t39-,40-,41-,42-/m1/s1
InChIKeyATCYEYILWQOBOT-BMGLKWEPSA-N
MW724.91 g/mol
LogP6.72
Rot. Bonds14

About 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide

1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide (PubChem CID 132551488) has the molecular formula C42H36N4O4S2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide.

Molecular Properties

Compound Name1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide
PubChem CID132551488
Molecular FormulaC42H36N4O4S2
Molecular Weight724.91 g/mol
Exact Mass724.22
IUPAC Name1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide
SMILESC#CN[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](c3ccccc3)[C@H](NC#C)c3ccccc3)cccc12)c1ccccc1
InChIInChI=1S/C42H36N4O4S2/c1-3-43-39(31-19-9-5-10-20-31)41(33-23-13-7-14-24-33)45-51(47,48)37-29-17-28-36-35(37)27-18-30-38(36)52(49,50)46-42(34-25-15-8-16-26-34)40(44-4-2)32-21-11-6-12-22-32/h1-2,5-30,39-46H/t39-,40-,41-,42-/m1/s1
InChIKeyATCYEYILWQOBOT-BMGLKWEPSA-N
XLogP6.72
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide with MolForge

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Related Compounds

1-N,5-N-bis[(1S)-1-phenylethyl]naphthalene-1,5-disulfonamide
CID 1274088
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10259280
2-cyano-N-(2-methyl-1-phenylpropyl)benzenesulfonamide
CID 17464362
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
sodium 2-[[(1S,2S)-2-amino-1,2-diphenylethyl]sulfamoyl]benzenesulfonate
CID 58915463
4-chloro-N-(1-phenylethyl)naphthalene-1-sulfonamide
CID 91670103
4-bromo-N-(1-phenylethyl)naphthalene-1-sulfonamide
CID 91670104
4-bromo-N-[(1R)-1-phenylethyl]naphthalene-1-sulfonamide
CID 99798402
N-benzhydryl-2-bromobenzenesulfonamide
CID 7938199
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
N-(1-cyanoethyl)naphthalene-1-sulfonamide
CID 115766500

Frequently Asked Questions

What is the IUPAC name of 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide?
The IUPAC name of 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide (CID 132551488) is 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide.
What is the SMILES notation for 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide?
The canonical SMILES for 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide is C#CN[C@H](c1ccccc1)[C@H](NS(=O)(=O)c1cccc2c(S(=O)(=O)N[C@H](c3ccccc3)[C@H](NC#C)c3ccccc3)cccc12)c1ccccc1.
What is the InChIKey of 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide?
The InChIKey is ATCYEYILWQOBOT-BMGLKWEPSA-N. The full InChI is InChI=1S/C42H36N4O4S2/c1-3-43-39(31-19-9-5-10-20-31)41(33-23-13-7-14-24-33)45-51(47,48)37-29-17-28-36-35(37)27-18-30-38(36)52(49,50)46-42(34-25-15-8-16-26-34)40(44-4-2)32-21-11-6-12-22-32/h1-2,5-30,39-46H/t39-,40-,41-,42-/m1/s1.
What are the key properties of 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide?
1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide has a molecular weight of 724.91 g/mol, XLogP of 6.72, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N-bis[(1R,2R)-2-(ethynylamino)-1,2-diphenylethyl]naphthalene-1,5-disulfonamide is sourced from PubChem (CID 132551488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).