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

C27H33ClN4O3S — CID 58509183

IUPACN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc12
InChIInChI=1S/C27H33ClN4O3S/c1-19-10-11-25(23-9-5-4-8-22(19)23)36(34,35)30-24(13-16-31-17-14-29-27(31)28)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h4-5,8-11,14,17,20-21,24,30H,2-3,6-7,12-13,15-16,18H2,1H3/t20-,21-,24?/m0/s1
InChIKeyUUOMDFSYBZTNQI-GAIPOIILSA-N
MW529.11 g/mol
LogP4.77
Rot. Bonds7

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

N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (PubChem CID 58509183) has the molecular formula C27H33ClN4O3S and a molecular weight of 529.11 g/mol. Its IUPAC name is N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
PubChem CID58509183
Molecular FormulaC27H33ClN4O3S
Molecular Weight529.11 g/mol
Exact Mass528.20
IUPAC NameN-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc12
InChIInChI=1S/C27H33ClN4O3S/c1-19-10-11-25(23-9-5-4-8-22(19)23)36(34,35)30-24(13-16-31-17-14-29-27(31)28)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h4-5,8-11,14,17,20-21,24,30H,2-3,6-7,12-13,15-16,18H2,1H3/t20-,21-,24?/m0/s1
InChIKeyUUOMDFSYBZTNQI-GAIPOIILSA-N
XLogP4.77
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.11
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide (CID 58509183) is N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is Cc1ccc(S(=O)(=O)NC(CCn2ccnc2Cl)C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c2ccccc12.
What is the InChIKey of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
The InChIKey is UUOMDFSYBZTNQI-GAIPOIILSA-N. The full InChI is InChI=1S/C27H33ClN4O3S/c1-19-10-11-25(23-9-5-4-8-22(19)23)36(34,35)30-24(13-16-31-17-14-29-27(31)28)26(33)32-15-12-20-6-2-3-7-21(20)18-32/h4-5,8-11,14,17,20-21,24,30H,2-3,6-7,12-13,15-16,18H2,1H3/t20-,21-,24?/m0/s1.
What are the key properties of N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide?
N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide has a molecular weight of 529.11 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-chloroimidazol-1-yl)-1-oxobutan-2-yl]-4-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 58509183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).