2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline

C18H24N2O3S — CID 57170963

IUPAC2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1cccc(C)c1S(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C18H24N2O3S/c1-5-20(6-2)16-9-7-8-13(3)18(16)24(21,22)14-10-11-17(23-4)15(19)12-14/h7-12H,5-6,19H2,1-4H3
InChIKeyKVCUHVZRPPVFBC-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.26
Rot. Bonds6

About 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline

2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline (PubChem CID 57170963) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline
PubChem CID57170963
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1cccc(C)c1S(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C18H24N2O3S/c1-5-20(6-2)16-9-7-8-13(3)18(16)24(21,22)14-10-11-17(23-4)15(19)12-14/h7-12H,5-6,19H2,1-4H3
InChIKeyKVCUHVZRPPVFBC-UHFFFAOYSA-N
XLogP3.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline?
The IUPAC name of 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline (CID 57170963) is 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline?
The canonical SMILES for 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline is CCN(CC)c1cccc(C)c1S(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline?
The InChIKey is KVCUHVZRPPVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-5-20(6-2)16-9-7-8-13(3)18(16)24(21,22)14-10-11-17(23-4)15(19)12-14/h7-12H,5-6,19H2,1-4H3.
What are the key properties of 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline?
2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline has a molecular weight of 348.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methoxyphenyl)sulfonyl-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 57170963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).