1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea

C31H35Cl2N5O5S — CID 23630195

IUPAC1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1
InChIInChI=1S/C31H35Cl2N5O5S/c1-21(2)19-26(35-31(41)34-24-11-7-4-8-12-24)29(39)37-15-17-38(18-16-37)30(40)28(22-9-5-3-6-10-22)36-44(42,43)27-14-13-23(32)20-25(27)33/h3-14,20-21,26,28,36H,15-19H2,1-2H3,(H2,34,35,41)/t26-,28-/m0/s1
InChIKeyTZCQYOQRLKGIIK-XCZPVHLTSA-N
MW660.62 g/mol
LogP4.92
Rot. Bonds10

About 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea

1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea (PubChem CID 23630195) has the molecular formula C31H35Cl2N5O5S and a molecular weight of 660.62 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
PubChem CID23630195
Molecular FormulaC31H35Cl2N5O5S
Molecular Weight660.62 g/mol
Exact Mass659.17
IUPAC Name1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1
InChIInChI=1S/C31H35Cl2N5O5S/c1-21(2)19-26(35-31(41)34-24-11-7-4-8-12-24)29(39)37-15-17-38(18-16-37)30(40)28(22-9-5-3-6-10-22)36-44(42,43)27-14-13-23(32)20-25(27)33/h3-14,20-21,26,28,36H,15-19H2,1-2H3,(H2,34,35,41)/t26-,28-/m0/s1
InChIKeyTZCQYOQRLKGIIK-XCZPVHLTSA-N
XLogP4.92
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.62
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689
2-chloro-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 110351682
N-[(2S)-1-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 23630422
2,4-dichloro-N-[(2S)-3-hydroxy-1-oxo-1-piperazin-1-ylpropan-2-yl]benzenesulfonamide
CID 59868380
benzyl 4-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160506452
1-(4-chlorophenyl)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 174499120
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 67164199
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
2,5-dichloro-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30142830
2-methyl-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 110286822
N-[1-(4-benzoylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 24682927
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea (CID 23630195) is 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea is CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2Cl)c2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
The InChIKey is TZCQYOQRLKGIIK-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H35Cl2N5O5S/c1-21(2)19-26(35-31(41)34-24-11-7-4-8-12-24)29(39)37-15-17-38(18-16-37)30(40)28(22-9-5-3-6-10-22)36-44(42,43)27-14-13-23(32)20-25(27)33/h3-14,20-21,26,28,36H,15-19H2,1-2H3,(H2,34,35,41)/t26-,28-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea?
1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea has a molecular weight of 660.62 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-2-phenylacetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-phenylurea is sourced from PubChem (CID 23630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).