N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide

C28H37N3O2S — CID 21355997

IUPACN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
SMILESCCCCCCN1CC[C@](C)(c2cccc(NS(=O)(=O)c3cccc4cnccc34)c2)[C@@H](C)C1
InChIInChI=1S/C28H37N3O2S/c1-4-5-6-7-17-31-18-15-28(3,22(2)21-31)24-11-9-12-25(19-24)30-34(32,33)27-13-8-10-23-20-29-16-14-26(23)27/h8-14,16,19-20,22,30H,4-7,15,17-18,21H2,1-3H3/t22-,28-/m0/s1
InChIKeyDRAUPOSBSBOYMI-DWACAAAGSA-N
MW479.69 g/mol
LogP6.22
Rot. Bonds9

About N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide

N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide (PubChem CID 21355997) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
PubChem CID21355997
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC NameN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
SMILESCCCCCCN1CC[C@](C)(c2cccc(NS(=O)(=O)c3cccc4cnccc34)c2)[C@@H](C)C1
InChIInChI=1S/C28H37N3O2S/c1-4-5-6-7-17-31-18-15-28(3,22(2)21-31)24-11-9-12-25(19-24)30-34(32,33)27-13-8-10-23-20-29-16-14-26(23)27/h8-14,16,19-20,22,30H,4-7,15,17-18,21H2,1-3H3/t22-,28-/m0/s1
InChIKeyDRAUPOSBSBOYMI-DWACAAAGSA-N
XLogP6.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide (CID 21355997) is N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide is CCCCCCN1CC[C@](C)(c2cccc(NS(=O)(=O)c3cccc4cnccc34)c2)[C@@H](C)C1.
What is the InChIKey of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide?
The InChIKey is DRAUPOSBSBOYMI-DWACAAAGSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-4-5-6-7-17-31-18-15-28(3,22(2)21-31)24-11-9-12-25(19-24)30-34(32,33)27-13-8-10-23-20-29-16-14-26(23)27/h8-14,16,19-20,22,30H,4-7,15,17-18,21H2,1-3H3/t22-,28-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide?
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide has a molecular weight of 479.69 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 21355997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).