N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide

C18H21N3O4S — CID 13030966

IUPACN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17/h1-9,16,20-22H,10-11,13-14H2
InChIKeyOVAXFDZMGQUODT-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.87
Rot. Bonds10

About N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide

N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide (PubChem CID 13030966) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
PubChem CID13030966
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
SMILESN#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21N3O4S/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17/h1-9,16,20-22H,10-11,13-14H2
InChIKeyOVAXFDZMGQUODT-UHFFFAOYSA-N
XLogP0.87
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
CID 106399300
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea
CID 70683109

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide (CID 13030966) is N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide is N#Cc1ccccc1OCC(O)CNCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
The InChIKey is OVAXFDZMGQUODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c19-12-15-6-4-5-9-18(15)25-14-16(22)13-20-10-11-21-26(23,24)17-7-2-1-3-8-17/h1-9,16,20-22H,10-11,13-14H2.
What are the key properties of N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide?
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 13030966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).