N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide

C23H34N2O4S — CID 87880723

IUPACN-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C=O)c2)C2CN(CCCC3(O)CCCCC3)CC21
InChIInChI=1S/C23H34N2O4S/c1-2-23(18-8-6-9-19(14-18)24-30(28,29)17-26)20-15-25(16-21(20)23)13-7-12-22(27)10-4-3-5-11-22/h6,8-9,14,17,20-21,24,27H,2-5,7,10-13,15-16H2,1H3
InChIKeyRZSFILQJODFXKB-UHFFFAOYSA-N
MW434.60 g/mol
LogP3.30
Rot. Bonds9

About N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide

N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide (PubChem CID 87880723) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide
PubChem CID87880723
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC NameN-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C=O)c2)C2CN(CCCC3(O)CCCCC3)CC21
InChIInChI=1S/C23H34N2O4S/c1-2-23(18-8-6-9-19(14-18)24-30(28,29)17-26)20-15-25(16-21(20)23)13-7-12-22(27)10-4-3-5-11-22/h6,8-9,14,17,20-21,24,27H,2-5,7,10-13,15-16H2,1H3
InChIKeyRZSFILQJODFXKB-UHFFFAOYSA-N
XLogP3.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide?
The IUPAC name of N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide (CID 87880723) is N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide.
What is the SMILES notation for N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide?
The canonical SMILES for N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide is CCC1(c2cccc(NS(=O)(=O)C=O)c2)C2CN(CCCC3(O)CCCCC3)CC21.
What is the InChIKey of N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide?
The InChIKey is RZSFILQJODFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-2-23(18-8-6-9-19(14-18)24-30(28,29)17-26)20-15-25(16-21(20)23)13-7-12-22(27)10-4-3-5-11-22/h6,8-9,14,17,20-21,24,27H,2-5,7,10-13,15-16H2,1H3.
What are the key properties of N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide?
N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide has a molecular weight of 434.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-ethyl-3-[3-(1-hydroxycyclohexyl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-1-oxomethanesulfonamide is sourced from PubChem (CID 87880723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).