2-methyl-4-(3-phenoxypropylsulfonyl)aniline

C16H19NO3S — CID 81184132

IUPAC2-methyl-4-(3-phenoxypropylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CCCOc2ccccc2)ccc1N
InChIInChI=1S/C16H19NO3S/c1-13-12-15(8-9-16(13)17)21(18,19)11-5-10-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3
InChIKeyPPZVQQNNJQMDMP-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.82
Rot. Bonds6

About 2-methyl-4-(3-phenoxypropylsulfonyl)aniline

2-methyl-4-(3-phenoxypropylsulfonyl)aniline (PubChem CID 81184132) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methyl-4-(3-phenoxypropylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(3-phenoxypropylsulfonyl)aniline
PubChem CID81184132
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-methyl-4-(3-phenoxypropylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CCCOc2ccccc2)ccc1N
InChIInChI=1S/C16H19NO3S/c1-13-12-15(8-9-16(13)17)21(18,19)11-5-10-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3
InChIKeyPPZVQQNNJQMDMP-UHFFFAOYSA-N
XLogP2.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
4-benzylsulfonyl-2-methylaniline
CID 81182009
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
4-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylaniline
CID 81182090
3-bromo-4-(3-phenoxypropylsulfonyl)aniline
CID 82839227
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223
3-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylpropanamide
CID 81182424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenoxypropylsulfonyl)aniline?
The IUPAC name of 2-methyl-4-(3-phenoxypropylsulfonyl)aniline (CID 81184132) is 2-methyl-4-(3-phenoxypropylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-4-(3-phenoxypropylsulfonyl)aniline?
The canonical SMILES for 2-methyl-4-(3-phenoxypropylsulfonyl)aniline is Cc1cc(S(=O)(=O)CCCOc2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-(3-phenoxypropylsulfonyl)aniline?
The InChIKey is PPZVQQNNJQMDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-13-12-15(8-9-16(13)17)21(18,19)11-5-10-20-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11,17H2,1H3.
What are the key properties of 2-methyl-4-(3-phenoxypropylsulfonyl)aniline?
2-methyl-4-(3-phenoxypropylsulfonyl)aniline has a molecular weight of 305.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenoxypropylsulfonyl)aniline is sourced from PubChem (CID 81184132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).