N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide

C21H30N2O7S — CID 21484500

IUPACN-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(N(CC(O)COc2ccc(O)c(NS(C)(=O)=O)c2)C(C)C)cc1OC
InChIInChI=1S/C21H30N2O7S/c1-14(2)23(15-6-9-20(28-3)21(10-15)29-4)12-16(24)13-30-17-7-8-19(25)18(11-17)22-31(5,26)27/h6-11,14,16,22,24-25H,12-13H2,1-5H3
InChIKeyQMNDERHIRBWIHP-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.44
Rot. Bonds11

About N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide

N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 21484500) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
PubChem CID21484500
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC NameN-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(N(CC(O)COc2ccc(O)c(NS(C)(=O)=O)c2)C(C)C)cc1OC
InChIInChI=1S/C21H30N2O7S/c1-14(2)23(15-6-9-20(28-3)21(10-15)29-4)12-16(24)13-30-17-7-8-19(25)18(11-17)22-31(5,26)27/h6-11,14,16,22,24-25H,12-13H2,1-5H3
InChIKeyQMNDERHIRBWIHP-UHFFFAOYSA-N
XLogP2.44
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
N-[4-[3-[benzyl-[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutyl]phenyl]benzenesulfonamide
CID 154725445
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
CID 175056796
[4-hydroxy-3-(methanesulfonamido)phenyl] acetate
CID 68581927
N-(2-hydroxy-5-methoxyphenyl)-2-methylpropane-1-sulfonamide
CID 113256472
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 11363638
N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960443
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
N-[4-[2-hydroxy-3-(N-propan-2-ylanilino)propoxy]phenyl]acetamide
CID 110907951

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide (CID 21484500) is N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide is COc1ccc(N(CC(O)COc2ccc(O)c(NS(C)(=O)=O)c2)C(C)C)cc1OC.
What is the InChIKey of N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is QMNDERHIRBWIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-14(2)23(15-6-9-20(28-3)21(10-15)29-4)12-16(24)13-30-17-7-8-19(25)18(11-17)22-31(5,26)27/h6-11,14,16,22,24-25H,12-13H2,1-5H3.
What are the key properties of N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3,4-dimethoxy-N-propan-2-ylanilino)-2-hydroxypropoxy]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 21484500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).