N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide

C27H35N5O4S — CID 143877427

IUPACN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2NO)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C27H35N5O4S/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/h4-5,8-11,14,17,20-21,24,30,34H,2-3,6-7,12-13,15-16,18H2,1H3,(H,28,29)/t20-,21+,24?/m0/s1
InChIKeyQHNQALHHEQUMGA-LDJQHZOJSA-N
MW525.68 g/mol
LogP3.92
Rot. Bonds8

About N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide

N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (PubChem CID 143877427) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
PubChem CID143877427
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2NO)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc12
InChIInChI=1S/C27H35N5O4S/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/h4-5,8-11,14,17,20-21,24,30,34H,2-3,6-7,12-13,15-16,18H2,1H3,(H,28,29)/t20-,21+,24?/m0/s1
InChIKeyQHNQALHHEQUMGA-LDJQHZOJSA-N
XLogP3.92
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.92
H-Bond Donors ≤ 53
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-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (CID 143877427) is N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)NC(CCn2ccnc2NO)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c2ccccc12.
What is the InChIKey of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The InChIKey is QHNQALHHEQUMGA-LDJQHZOJSA-N. The full InChI is InChI=1S/C27H35N5O4S/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/h4-5,8-11,14,17,20-21,24,30,34H,2-3,6-7,12-13,15-16,18H2,1H3,(H,28,29)/t20-,21+,24?/m0/s1.
What are the key properties of N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide has a molecular weight of 525.68 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-[2-(hydroxyamino)imidazol-1-yl]-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 143877427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).