[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide

C18H22N2O4S — CID 91345314

IUPAC[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCc2ccccc2)cc1C(=O)S(N)(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-13(20-12-14-6-4-3-5-7-14)10-15-8-9-17(24-2)16(11-15)18(21)25(19,22)23/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,22,23)/t13-/m1/s1
InChIKeyYTJZXQJCXXPPGA-CYBMUJFWSA-N
MW362.45 g/mol
LogP1.84
Rot. Bonds7

About [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide

[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide (PubChem CID 91345314) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide.

Molecular Properties

Compound Name[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide
PubChem CID91345314
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCc2ccccc2)cc1C(=O)S(N)(=O)=O
InChIInChI=1S/C18H22N2O4S/c1-13(20-12-14-6-4-3-5-7-14)10-15-8-9-17(24-2)16(11-15)18(21)25(19,22)23/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,22,23)/t13-/m1/s1
InChIKeyYTJZXQJCXXPPGA-CYBMUJFWSA-N
XLogP1.84
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzylamino)propyl]-2-methoxybenzenesulfonamide
CID 10382246
2-methoxy-5-[2-[(4-methylphenyl)methylamino]propyl]aniline
CID 82257453
benzyl N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 175508345
benzyl N-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 170556242
5-[2-(benzylamino)propyl]-2-ethoxyaniline
CID 82257507
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
2-methoxy-5-[2-[(4-methoxyphenyl)methylamino]propyl]aniline
CID 82257451
N-benzyl-2-methoxy-5-sulfamoylbenzamide
CID 827282
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
2-(benzylamino)-3-(3,4-dimethoxyphenyl)propan-1-ol
CID 59712221
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide?
The IUPAC name of [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide (CID 91345314) is [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide.
What is the SMILES notation for [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide?
The canonical SMILES for [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide is COc1ccc(C[C@@H](C)NCc2ccccc2)cc1C(=O)S(N)(=O)=O.
What is the InChIKey of [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide?
The InChIKey is YTJZXQJCXXPPGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(20-12-14-6-4-3-5-7-14)10-15-8-9-17(24-2)16(11-15)18(21)25(19,22)23/h3-9,11,13,20H,10,12H2,1-2H3,(H2,19,22,23)/t13-/m1/s1.
What are the key properties of [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide?
[5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide has a molecular weight of 362.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-(benzylamino)propyl]-2-methoxyphenyl]-oxomethanesulfonamide is sourced from PubChem (CID 91345314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).