diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium

C20H37N2O3S+ — CID 70411453

IUPACdiethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium
SMILESCCCCCCC[N+](CC)(CC)C(O)Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H37N2O3S/c1-5-8-9-10-11-16-22(6-2,7-3)20(23)17-18-12-14-19(15-13-18)21-26(4,24)25/h12-15,20-21,23H,5-11,16-17H2,1-4H3/q+1
InChIKeyNZKDPTUYXFTMQO-UHFFFAOYSA-N
MW385.59 g/mol
LogP3.75
Rot. Bonds13

About diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium

diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium (PubChem CID 70411453) has the molecular formula C20H37N2O3S+ and a molecular weight of 385.59 g/mol. Its IUPAC name is diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium
PubChem CID70411453
Molecular FormulaC20H37N2O3S+
Molecular Weight385.59 g/mol
Exact Mass385.25
IUPAC Namediethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium
SMILESCCCCCCC[N+](CC)(CC)C(O)Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H37N2O3S/c1-5-8-9-10-11-16-22(6-2,7-3)20(23)17-18-12-14-19(15-13-18)21-26(4,24)25/h12-15,20-21,23H,5-11,16-17H2,1-4H3/q+1
InChIKeyNZKDPTUYXFTMQO-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(methanesulfonamido)phenyl]octane-1-sulfonamide
CID 15040315
N-(4-heptanoylphenyl)methanesulfonamide
CID 114752118
N-[4-(2-hexylimino-1-hydroxyethyl)phenyl]methanesulfonamide
CID 70412164
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
N-[4-(2-hexyliminoethyl)phenyl]methanesulfonamide
CID 70411421
N-ethyl-2-[4-(methanesulfonamido)phenyl]acetamide
CID 60747826
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[4-[4-(undecan-5-ylamino)pentyl]phenyl]methanesulfonamide;hydrobromide
CID 23316749
N-[4-(2-methylhexanoyl)phenyl]methanesulfonamide
CID 114246123
N-[4-(2-methylpropyl)phenyl]ethanesulfonamide
CID 110776672
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958

Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium?
The IUPAC name of diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium (CID 70411453) is diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium.
What is the SMILES notation for diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium?
The canonical SMILES for diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium is CCCCCCC[N+](CC)(CC)C(O)Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium?
The InChIKey is NZKDPTUYXFTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2O3S/c1-5-8-9-10-11-16-22(6-2,7-3)20(23)17-18-12-14-19(15-13-18)21-26(4,24)25/h12-15,20-21,23H,5-11,16-17H2,1-4H3/q+1.
What are the key properties of diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium?
diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium has a molecular weight of 385.59 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[1-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]azanium is sourced from PubChem (CID 70411453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).