N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide

C20H25N3O4S — CID 139699356

IUPACN-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(Cc1c[nH]c2ccccc12)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S/c1-13(9-15-11-22-17-6-4-3-5-16(15)17)21-12-20(25)14-7-8-19(24)18(10-14)23-28(2,26)27/h3-8,10-11,13,20-25H,9,12H2,1-2H3
InChIKeyYKBMFVSEMWKZKF-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.50
Rot. Bonds8

About N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 139699356) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
PubChem CID139699356
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(Cc1c[nH]c2ccccc12)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S/c1-13(9-15-11-22-17-6-4-3-5-16(15)17)21-12-20(25)14-7-8-19(24)18(10-14)23-28(2,26)27/h3-8,10-11,13,20-25H,9,12H2,1-2H3
InChIKeyYKBMFVSEMWKZKF-UHFFFAOYSA-N
XLogP2.50
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11467047
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
2-[1-(1H-indol-3-yl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 139750798
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123
5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 11577727
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
CID 11444328
N-[(4-fluorophenyl)methyl]-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
CID 11497701
4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
CID 129056721
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide (CID 139699356) is N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide is CC(Cc1c[nH]c2ccccc12)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is YKBMFVSEMWKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13(9-15-11-22-17-6-4-3-5-16(15)17)21-12-20(25)14-7-8-19(24)18(10-14)23-28(2,26)27/h3-8,10-11,13,20-25H,9,12H2,1-2H3.
What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 139699356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).