3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride

C29H28ClFN4O6S — CID 166790097

IUPAC3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O6S/c1-33(23-12-10-22(30)11-13-23)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-24(17-21)42(31,40)41/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)
InChIKeyYOPVUVPGRKEDOY-UHFFFAOYSA-N
MW615.08 g/mol
LogP2.67
Rot. Bonds9

About 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride

3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride (PubChem CID 166790097) has the molecular formula C29H28ClFN4O6S and a molecular weight of 615.08 g/mol. Its IUPAC name is 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
PubChem CID166790097
Molecular FormulaC29H28ClFN4O6S
Molecular Weight615.08 g/mol
Exact Mass614.14
IUPAC Name3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClFN4O6S/c1-33(23-12-10-22(30)11-13-23)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-24(17-21)42(31,40)41/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36)
InChIKeyYOPVUVPGRKEDOY-UHFFFAOYSA-N
XLogP2.67
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 159356940
(2S)-N-(4-chlorophenyl)-N-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-3-phenylpropanamide;(2S)-N-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]-3-phenylpropanamide;(2S)-N-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N,3-diphenylpropanamide
CID 159703025
3-[4-[1-(1-benzothiophen-3-yl)-2-oxo-2-(2-phenylethylamino)ethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride
CID 178078475
N-(4-chlorophenyl)-N-methyl-2-[[2-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162471120
N-[2-[[1-(4-fluoro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 162471156
(2S)-N-methyl-N,3-diphenyl-2-[[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino]propanamide
CID 71596203
2-(benzenesulfinylcarbamoylamino)-N-(4-chlorophenyl)-N-methyl-3-phenylpropanamide
CID 144836008
4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 119805944
4-(methylamino)-N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]butanamide;hydrochloride
CID 119805943
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride (CID 166790097) is 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride is CN(C(=O)C(Cc1ccccc1)NC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)F)c2)CC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
The InChIKey is YOPVUVPGRKEDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O6S/c1-33(23-12-10-22(30)11-13-23)29(39)25(16-20-6-3-2-4-7-20)32-26(36)18-34-14-15-35(19-27(34)37)28(38)21-8-5-9-24(17-21)42(31,40)41/h2-13,17,25H,14-16,18-19H2,1H3,(H,32,36).
What are the key properties of 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride?
3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride has a molecular weight of 615.08 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[1-(4-chloro-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carbonyl]benzenesulfonyl fluoride is sourced from PubChem (CID 166790097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).