N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C28H38F3N5O6S — CID 146059020

IUPACN-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N5O4S.C2HF3O2/c1-6-30(7-2)25(32)18-29(5)26(33)21-10-11-23(31-14-12-27-13-15-31)22(17-21)28-36(34,35)24-16-19(3)8-9-20(24)4;3-2(4,5)1(6)7/h8-11,16-17,27-28H,6-7,12-15,18H2,1-5H3;(H,6,7)
InChIKeyVQFZDPBQPSIDLQ-UHFFFAOYSA-N
MW629.70 g/mol
LogP3.09
Rot. Bonds9

About N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059020) has the molecular formula C28H38F3N5O6S and a molecular weight of 629.70 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059020
Molecular FormulaC28H38F3N5O6S
Molecular Weight629.70 g/mol
Exact Mass629.25
IUPAC NameN-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N5O4S.C2HF3O2/c1-6-30(7-2)25(32)18-29(5)26(33)21-10-11-23(31-14-12-27-13-15-31)22(17-21)28-36(34,35)24-16-19(3)8-9-20(24)4;3-2(4,5)1(6)7/h8-11,16-17,27-28H,6-7,12-15,18H2,1-5H3;(H,6,7)
InChIKeyVQFZDPBQPSIDLQ-UHFFFAOYSA-N
XLogP3.09
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.70
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059016
N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059070
N-butyl-N-methyl-3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059145
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059146
3-[(2-acetamido-5-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N,N-bis(prop-2-enyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059178
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide
CID 46333368
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058935
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058882

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059020) is N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VQFZDPBQPSIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S.C2HF3O2/c1-6-30(7-2)25(32)18-29(5)26(33)21-10-11-23(31-14-12-27-13-15-31)22(17-21)28-36(34,35)24-16-19(3)8-9-20(24)4;3-2(4,5)1(6)7/h8-11,16-17,27-28H,6-7,12-15,18H2,1-5H3;(H,6,7).
What are the key properties of N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.70 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-oxoethyl]-3-[(2,5-dimethylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).