N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide

C19H33IN2O3S — CID 70411510

IUPACN-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide
SMILESCCCCCCC(CC)NCC(O)(I)c1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H33IN2O3S/c1-5-7-8-9-10-17(6-2)21-14-19(20,23)16-11-12-18(15(3)13-16)22-26(4,24)25/h11-13,17,21-23H,5-10,14H2,1-4H3
InChIKeyXETUNDICHRNMAE-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.29
Rot. Bonds12

About N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide

N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide (PubChem CID 70411510) has the molecular formula C19H33IN2O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide
PubChem CID70411510
Molecular FormulaC19H33IN2O3S
Molecular Weight496.46 g/mol
Exact Mass496.13
IUPAC NameN-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide
SMILESCCCCCCC(CC)NCC(O)(I)c1ccc(NS(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H33IN2O3S/c1-5-7-8-9-10-17(6-2)21-14-19(20,23)16-11-12-18(15(3)13-16)22-26(4,24)25/h11-13,17,21-23H,5-10,14H2,1-4H3
InChIKeyXETUNDICHRNMAE-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(nonan-3-ylamino)ethyl]phenyl]methanesulfonamide
CID 19873451
4-methylbenzenesulfonic acid;N-[4-[4-(nonan-3-ylamino)butyl]phenyl]methanesulfonamide
CID 88625405
N-[3-[4-(nonan-3-ylamino)but-1-enyl]phenyl]methanesulfonamide
CID 67798880
N-[4-(butylamino)-2-methylphenyl]methanesulfonamide
CID 43741283
N-[4-[1-hydroxy-2-(nonan-3-ylamino)ethyl]phenyl]-4-methylbenzenesulfonamide
CID 19873383
N-tridecylpentadecan-3-amine
CID 88820168
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[4-[4-(nonan-3-ylamino)pentyl]phenyl]methanesulfonamide
CID 70466779
1-[[(3R)-heptan-3-yl]amino]-2-methylpropan-2-ol
CID 96936020
N-(4-methoxy-2-methylphenyl)methanesulfonamide
CID 15851883
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
1-(2,6-dimethylphenyl)-N-propylheptan-2-amine
CID 105024635
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide (CID 70411510) is N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide is CCCCCCC(CC)NCC(O)(I)c1ccc(NS(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is XETUNDICHRNMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33IN2O3S/c1-5-7-8-9-10-17(6-2)21-14-19(20,23)16-11-12-18(15(3)13-16)22-26(4,24)25/h11-13,17,21-23H,5-10,14H2,1-4H3.
What are the key properties of N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide?
N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 496.46 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-hydroxy-1-iodo-2-(nonan-3-ylamino)ethyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 70411510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).