N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide

C27H28N5O4S- — CID 143877617

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2N[O-])C(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C27H28N5O4S/c1-19-10-11-25(23-9-5-4-8-22(19)23)37(35,36)30-24(13-16-31-17-14-28-27(31)29-34)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h2-11,14,17,24,30H,12-13,15-16,18H2,1H3,(H-,28,29,34)/q-1
InChIKeyUXPWJYGOINWNEY-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.58
Rot. Bonds8

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (PubChem CID 143877617) has the molecular formula C27H28N5O4S- and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
PubChem CID143877617
Molecular FormulaC27H28N5O4S-
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2N[O-])C(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C27H28N5O4S/c1-19-10-11-25(23-9-5-4-8-22(19)23)37(35,36)30-24(13-16-31-17-14-28-27(31)29-34)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h2-11,14,17,24,30H,12-13,15-16,18H2,1H3,(H-,28,29,34)/q-1
InChIKeyUXPWJYGOINWNEY-UHFFFAOYSA-N
XLogP3.58
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (CID 143877617) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)NC(CCn2ccnc2N[O-])C(=O)N2CCc3ccccc3C2)c2ccccc12.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The InChIKey is UXPWJYGOINWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N5O4S/c1-19-10-11-25(23-9-5-4-8-22(19)23)37(35,36)30-24(13-16-31-17-14-28-27(31)29-34)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h2-11,14,17,24,30H,12-13,15-16,18H2,1H3,(H-,28,29,34)/q-1.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide has a molecular weight of 518.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[2-(oxidoamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 143877617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).