N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide

C26H34N4O5S2 — CID 163949013

IUPACN-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide
SMILESCCN(CC)c1cccc(NC(C)=O)c1S(=O)(=O)c1ccc(N)c(C)c1.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H25N3O3S.C7H9NO2S/c1-5-22(6-2)18-9-7-8-17(21-14(4)23)19(18)26(24,25)15-10-11-16(20)13(3)12-15;1-6-2-4-7(5-3-6)11(8,9)10/h7-12H,5-6,20H2,1-4H3,(H,21,23);2-5H,1H3,(H2,8,9,10)
InChIKeyRXQRWRNEVVPQOV-UHFFFAOYSA-N
MW546.72 g/mol
LogP3.86
Rot. Bonds7

About N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide

N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide (PubChem CID 163949013) has the molecular formula C26H34N4O5S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide
PubChem CID163949013
Molecular FormulaC26H34N4O5S2
Molecular Weight546.72 g/mol
Exact Mass546.20
IUPAC NameN-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide
SMILESCCN(CC)c1cccc(NC(C)=O)c1S(=O)(=O)c1ccc(N)c(C)c1.Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H25N3O3S.C7H9NO2S/c1-5-22(6-2)18-9-7-8-17(21-14(4)23)19(18)26(24,25)15-10-11-16(20)13(3)12-15;1-6-2-4-7(5-3-6)11(8,9)10/h7-12H,5-6,20H2,1-4H3,(H,21,23);2-5H,1H3,(H2,8,9,10)
InChIKeyRXQRWRNEVVPQOV-UHFFFAOYSA-N
XLogP3.86
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide (CID 163949013) is N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide is CCN(CC)c1cccc(NC(C)=O)c1S(=O)(=O)c1ccc(N)c(C)c1.Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide?
The InChIKey is RXQRWRNEVVPQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.C7H9NO2S/c1-5-22(6-2)18-9-7-8-17(21-14(4)23)19(18)26(24,25)15-10-11-16(20)13(3)12-15;1-6-2-4-7(5-3-6)11(8,9)10/h7-12H,5-6,20H2,1-4H3,(H,21,23);2-5H,1H3,(H2,8,9,10).
What are the key properties of N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide?
N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide has a molecular weight of 546.72 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-methylphenyl)sulfonyl-3-(diethylamino)phenyl]acetamide;4-methylbenzenesulfonamide is sourced from PubChem (CID 163949013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).