N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide

C21H34N2O2S — CID 57401910

IUPACN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,4)17-10-9-11-18(13-17)22-26(24,25)16(2)3/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?
InChIKeyDWOWQHRBEPAFKK-WCRBZPEASA-N
MW378.58 g/mol
LogP4.24
Rot. Bonds9

About N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide

N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide (PubChem CID 57401910) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide
PubChem CID57401910
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC NameN-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide
SMILESCCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,4)17-10-9-11-18(13-17)22-26(24,25)16(2)3/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?
InChIKeyDWOWQHRBEPAFKK-WCRBZPEASA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide (CID 57401910) is N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide is CCCCCCN1C[C@@H]2[C@H](C1)C2(C)c1cccc(NS(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide?
The InChIKey is DWOWQHRBEPAFKK-WCRBZPEASA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-5-6-7-8-12-23-14-19-20(15-23)21(19,4)17-10-9-11-18(13-17)22-26(24,25)16(2)3/h9-11,13,16,19-20,22H,5-8,12,14-15H2,1-4H3/t19-,20+,21?.
What are the key properties of N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide?
N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide has a molecular weight of 378.58 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-hexyl-6-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 57401910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).