CID 57189636

C36H34BN4O6S2 — CID 57189636

IUPAC—
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3cccc(O[B]Oc4cccc(NS(=O)(=O)c5cccc6c(N(C)C)cccc56)c4)c3)cccc12
InChIInChI=1S/C36H34BN4O6S2/c1-40(2)33-19-7-17-31-29(33)15-9-21-35(31)48(42,43)38-25-11-5-13-27(23-25)46-37-47-28-14-6-12-26(24-28)39-49(44,45)36-22-10-16-30-32(36)18-8-20-34(30)41(3)4/h5-24,38-39H,1-4H3
InChIKeyOYKHIHFAWMISNG-UHFFFAOYSA-N
MW693.64 g/mol
LogP6.72
Rot. Bonds12

About CID 57189636

CID 57189636 (PubChem CID 57189636) has the molecular formula C36H34BN4O6S2 and a molecular weight of 693.64 g/mol.

Molecular Properties

Compound NameCID 57189636
PubChem CID57189636
Molecular FormulaC36H34BN4O6S2
Molecular Weight693.64 g/mol
Exact Mass693.20
IUPAC Name—
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3cccc(O[B]Oc4cccc(NS(=O)(=O)c5cccc6c(N(C)C)cccc56)c4)c3)cccc12
InChIInChI=1S/C36H34BN4O6S2/c1-40(2)33-19-7-17-31-29(33)15-9-21-35(31)48(42,43)38-25-11-5-13-27(23-25)46-37-47-28-14-6-12-26(24-28)39-49(44,45)36-22-10-16-30-32(36)18-8-20-34(30)41(3)4/h5-24,38-39H,1-4H3
InChIKeyOYKHIHFAWMISNG-UHFFFAOYSA-N
XLogP6.72
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]boronic acid
CID 15345457
N-(4-bromo-3-fluorophenyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 4658708
N-(6-chloro-3-pyridinyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 11792960
N-(3-chloro-4-formylphenyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142053492
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
N-[4-(1-aminoethyl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 102078919
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
5-(dimethylamino)-N-(2-hydroxyphenyl)naphthalene-1-sulfonamide
CID 25048383
N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 50918100
5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]naphthalene-1-sulfonyl chloride
CID 71401329
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 22640535
5-(dimethylamino)-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]naphthalene-1-sulfonamide
CID 168950457

Frequently Asked Questions

What is the IUPAC name of CID 57189636?
The IUPAC name of CID 57189636 (CID 57189636) is not available.
What is the SMILES notation for CID 57189636?
The canonical SMILES for CID 57189636 is CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(O[B]Oc4cccc(NS(=O)(=O)c5cccc6c(N(C)C)cccc56)c4)c3)cccc12.
What is the InChIKey of CID 57189636?
The InChIKey is OYKHIHFAWMISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BN4O6S2/c1-40(2)33-19-7-17-31-29(33)15-9-21-35(31)48(42,43)38-25-11-5-13-27(23-25)46-37-47-28-14-6-12-26(24-28)39-49(44,45)36-22-10-16-30-32(36)18-8-20-34(30)41(3)4/h5-24,38-39H,1-4H3.
What are the key properties of CID 57189636?
CID 57189636 has a molecular weight of 693.64 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57189636 is sourced from PubChem (CID 57189636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).