N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide

C30H23N5O3S — CID 11237934

IUPACN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C30H23N5O3S/c1-35-20-33-18-28(35)30(24-12-9-21(16-31)10-13-24)38-19-25-14-11-22(17-32)15-27(25)34-39(36,37)29-8-4-6-23-5-2-3-7-26(23)29/h2-15,18,20,30,34H,19H2,1H3
InChIKeyAKKQWZHJOANNGA-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.42
Rot. Bonds8

About N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide

N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide (PubChem CID 11237934) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide
PubChem CID11237934
Molecular FormulaC30H23N5O3S
Molecular Weight533.61 g/mol
Exact Mass533.15
IUPAC NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide
SMILESCn1cncc1C(OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C30H23N5O3S/c1-35-20-33-18-28(35)30(24-12-9-21(16-31)10-13-24)38-19-25-14-11-22(17-32)15-27(25)34-39(36,37)29-8-4-6-23-5-2-3-7-26(23)29/h2-15,18,20,30,34H,19H2,1H3
InChIKeyAKKQWZHJOANNGA-UHFFFAOYSA-N
XLogP5.42
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide (CID 11237934) is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide is Cn1cncc1C(OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc12)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide?
The InChIKey is AKKQWZHJOANNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-35-20-33-18-28(35)30(24-12-9-21(16-31)10-13-24)38-19-25-14-11-22(17-32)15-27(25)34-39(36,37)29-8-4-6-23-5-2-3-7-26(23)29/h2-15,18,20,30,34H,19H2,1H3.
What are the key properties of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide?
N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide has a molecular weight of 533.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 11237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).