N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide

C19H26N4O3S — CID 157429872

IUPACN-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCc1ccc(N2C[C@H](NS(=O)(=O)Cc3ccc(C(C)C)cc3)[C@@H](O)C2)nn1
InChIInChI=1S/C19H26N4O3S/c1-13(2)16-7-5-15(6-8-16)12-27(25,26)22-17-10-23(11-18(17)24)19-9-4-14(3)20-21-19/h4-9,13,17-18,22,24H,10-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyZYVJETLAJNGUMC-ROUUACIJSA-N
MW390.51 g/mol
LogP1.58
Rot. Bonds6

About N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide

N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide (PubChem CID 157429872) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide
PubChem CID157429872
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCc1ccc(N2C[C@H](NS(=O)(=O)Cc3ccc(C(C)C)cc3)[C@@H](O)C2)nn1
InChIInChI=1S/C19H26N4O3S/c1-13(2)16-7-5-15(6-8-16)12-27(25,26)22-17-10-23(11-18(17)24)19-9-4-14(3)20-21-19/h4-9,13,17-18,22,24H,10-12H2,1-3H3/t17-,18-/m0/s1
InChIKeyZYVJETLAJNGUMC-ROUUACIJSA-N
XLogP1.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide (CID 157429872) is N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide is Cc1ccc(N2C[C@H](NS(=O)(=O)Cc3ccc(C(C)C)cc3)[C@@H](O)C2)nn1.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide?
The InChIKey is ZYVJETLAJNGUMC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-13(2)16-7-5-15(6-8-16)12-27(25,26)22-17-10-23(11-18(17)24)19-9-4-14(3)20-21-19/h4-9,13,17-18,22,24H,10-12H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide?
N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-1-(4-propan-2-ylphenyl)methanesulfonamide is sourced from PubChem (CID 157429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).