2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

C28H32F3N3O7S — CID 10461402

IUPAC2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc(CN)cc2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O5S.C2HF3O2/c1-4-33-24-16-20(12-15-23(24)34-18(2)3)25(28-21-13-10-19(17-27)11-14-21)26(30)29-35(31,32)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h5-16,18,25,28H,4,17,27H2,1-3H3,(H,29,30);(H,6,7)
InChIKeyUQOQWGVKEAPSNZ-UHFFFAOYSA-N
MW611.64 g/mol
LogP4.62
Rot. Bonds11

About 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid

2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 10461402) has the molecular formula C28H32F3N3O7S and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID10461402
Molecular FormulaC28H32F3N3O7S
Molecular Weight611.64 g/mol
Exact Mass611.19
IUPAC Name2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc(CN)cc2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O5S.C2HF3O2/c1-4-33-24-16-20(12-15-23(24)34-18(2)3)25(28-21-13-10-19(17-27)11-14-21)26(30)29-35(31,32)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h5-16,18,25,28H,4,17,27H2,1-3H3,(H,29,30);(H,6,7)
InChIKeyUQOQWGVKEAPSNZ-UHFFFAOYSA-N
XLogP4.62
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.64
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 10461402) is 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc(CN)cc2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UQOQWGVKEAPSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S.C2HF3O2/c1-4-33-24-16-20(12-15-23(24)34-18(2)3)25(28-21-13-10-19(17-27)11-14-21)26(30)29-35(31,32)22-8-6-5-7-9-22;3-2(4,5)1(6)7/h5-16,18,25,28H,4,17,27H2,1-3H3,(H,29,30);(H,6,7).
What are the key properties of 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.64 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)anilino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10461402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).