1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid

C18H23NO4S — CID 21418910

IUPAC1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
SMILESCCC(CN(Cc1ccccc1)c1cccc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C18H23NO4S/c1-3-18(24(20,21)22)14-19(13-15-8-5-4-6-9-15)16-10-7-11-17(12-16)23-2/h4-12,18H,3,13-14H2,1-2H3,(H,20,21,22)
InChIKeyNFCQODRYZBWFLZ-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.37
Rot. Bonds8

About 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid

1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid (PubChem CID 21418910) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
PubChem CID21418910
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid
SMILESCCC(CN(Cc1ccccc1)c1cccc(OC)c1)S(=O)(=O)O
InChIInChI=1S/C18H23NO4S/c1-3-18(24(20,21)22)14-19(13-15-8-5-4-6-9-15)16-10-7-11-17(12-16)23-2/h4-12,18H,3,13-14H2,1-2H3,(H,20,21,22)
InChIKeyNFCQODRYZBWFLZ-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-ethylbutanamide
CID 132683552
3-(N-ethyl-3-methoxyanilino)-2-hydroxypropane-1-sulfonate
CID 171149360
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
2-[(N-butyl-3-methoxyanilino)methyl]benzenesulfonic acid
CID 88817471
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
CID 132685786
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
2-[4-[(N-ethyl-3-methoxyanilino)methyl]phenyl]acetaldehyde
CID 155065101
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125075457
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546

Frequently Asked Questions

What is the IUPAC name of 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid?
The IUPAC name of 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid (CID 21418910) is 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid.
What is the SMILES notation for 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid?
The canonical SMILES for 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid is CCC(CN(Cc1ccccc1)c1cccc(OC)c1)S(=O)(=O)O.
What is the InChIKey of 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid?
The InChIKey is NFCQODRYZBWFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-18(24(20,21)22)14-19(13-15-8-5-4-6-9-15)16-10-7-11-17(12-16)23-2/h4-12,18H,3,13-14H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid?
1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid has a molecular weight of 349.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-benzyl-3-methoxyanilino)butane-2-sulfonic acid is sourced from PubChem (CID 21418910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).