3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide

C29H37Cl2N3O4S — CID 159527879

IUPAC3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
SMILESCc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C29H37Cl2N3O4S/c1-20-8-10-21(11-9-20)24-18-22(24)6-4-3-5-7-27(32-28(35)23-12-13-25(30)26(31)19-23)29(36)33-14-16-34(17-15-33)39(2,37)38/h8-13,19,22,24,27H,3-7,14-18H2,1-2H3,(H,32,35)/t22-,24+,27+/m1/s1
InChIKeyUIMPKMDDKWORCN-SHQBLQIYSA-N
MW594.61 g/mol
LogP5.26
Rot. Bonds11

About 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide

3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide (PubChem CID 159527879) has the molecular formula C29H37Cl2N3O4S and a molecular weight of 594.61 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
PubChem CID159527879
Molecular FormulaC29H37Cl2N3O4S
Molecular Weight594.61 g/mol
Exact Mass593.19
IUPAC Name3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
SMILESCc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C29H37Cl2N3O4S/c1-20-8-10-21(11-9-20)24-18-22(24)6-4-3-5-7-27(32-28(35)23-12-13-25(30)26(31)19-23)29(36)33-14-16-34(17-15-33)39(2,37)38/h8-13,19,22,24,27H,3-7,14-18H2,1-2H3,(H,32,35)/t22-,24+,27+/m1/s1
InChIKeyUIMPKMDDKWORCN-SHQBLQIYSA-N
XLogP5.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-(trifluoromethyl)benzamide
CID 158533222
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 138566963
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
N-[(2R)-3-[3-[(2R)-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 157391635
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921
N-[(2S)-6-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-phenylbenzamide
CID 122494470

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide (CID 159527879) is 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide is Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?
The InChIKey is UIMPKMDDKWORCN-SHQBLQIYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O4S/c1-20-8-10-21(11-9-20)24-18-22(24)6-4-3-5-7-27(32-28(35)23-12-13-25(30)26(31)19-23)29(36)33-14-16-34(17-15-33)39(2,37)38/h8-13,19,22,24,27H,3-7,14-18H2,1-2H3,(H,32,35)/t22-,24+,27+/m1/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide has a molecular weight of 594.61 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide is sourced from PubChem (CID 159527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).