N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide

C13H21ClN2O4S — CID 60909199

IUPACN-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O4S/c1-21(18,19)16-7-6-15-8-13(17)10-20-9-11-2-4-12(14)5-3-11/h2-5,13,15-17H,6-10H2,1H3
InChIKeyBLQDAXWVWNDSDN-UHFFFAOYSA-N
MW336.84 g/mol
LogP0.36
Rot. Bonds10

About N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide

N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide (PubChem CID 60909199) has the molecular formula C13H21ClN2O4S and a molecular weight of 336.84 g/mol. Its IUPAC name is N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
PubChem CID60909199
Molecular FormulaC13H21ClN2O4S
Molecular Weight336.84 g/mol
Exact Mass336.09
IUPAC NameN-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2O4S/c1-21(18,19)16-7-6-15-8-13(17)10-20-9-11-2-4-12(14)5-3-11/h2-5,13,15-17H,6-10H2,1H3
InChIKeyBLQDAXWVWNDSDN-UHFFFAOYSA-N
XLogP0.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 39915403
1-[(4-chlorophenyl)methoxy]-3-(3-propoxypropylamino)propan-2-ol
CID 82942338
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
N-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909620
4-[[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106381101
1-[(4-chlorophenyl)methoxy]-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106400203
1-(butan-2-ylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol chloride
CID 53313843
1-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247300
1-[(4-bromophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 82828085
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-N,N-dimethylpropanamide
CID 61464816

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide (CID 60909199) is N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCC(O)COCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide?
The InChIKey is BLQDAXWVWNDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4S/c1-21(18,19)16-7-6-15-8-13(17)10-20-9-11-2-4-12(14)5-3-11/h2-5,13,15-17H,6-10H2,1H3.
What are the key properties of N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide?
N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide has a molecular weight of 336.84 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 60909199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).