N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide

C26H32ClN3O3S — CID 163916333

IUPACN-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@H]1C[C@@H]1/C=C\c1cc(C(=O)NC2CCN[C@H]2Cc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H32ClN3O3S/c1-17-11-20(17)8-7-19-12-21(16-23(14-19)30(2)34(3,32)33)26(31)29-24-9-10-28-25(24)15-18-5-4-6-22(27)13-18/h4-8,12-14,16-17,20,24-25,28H,9-11,15H2,1-3H3,(H,29,31)/b8-7-/t17-,20-,24?,25-/m0/s1
InChIKeyQWOKSZBHFDMVNP-RVZCPGTLSA-N
MW502.08 g/mol
LogP4.11
Rot. Bonds8

About N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide

N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 163916333) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide
PubChem CID163916333
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC NameN-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide
SMILESC[C@H]1C[C@@H]1/C=C\c1cc(C(=O)NC2CCN[C@H]2Cc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H32ClN3O3S/c1-17-11-20(17)8-7-19-12-21(16-23(14-19)30(2)34(3,32)33)26(31)29-24-9-10-28-25(24)15-18-5-4-6-22(27)13-18/h4-8,12-14,16-17,20,24-25,28H,9-11,15H2,1-3H3,(H,29,31)/b8-7-/t17-,20-,24?,25-/m0/s1
InChIKeyQWOKSZBHFDMVNP-RVZCPGTLSA-N
XLogP4.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 143406224
2-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpropanamide
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2-(3-chlorophenyl)-N-(3-methylpiperidin-4-yl)acetamide;hydrochloride
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(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586
3-chloro-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120602026
(2R)-2-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylcyclohexyl)propanamide
CID 51946867
3-[2-(3-chlorophenyl)ethylsulfamoyl]-N-cyclopropylbenzamide
CID 109062317
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperidine-4-carboxamide
CID 46762919
2-[(3-methylphenyl)methyl]pyrrolidin-3-ol
CID 83829836
N-[2-(3-chlorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423733
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
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3-(chloromethyl)-N-(2-methylcyclopropyl)benzamide
CID 62397719

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide (CID 163916333) is N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide is C[C@H]1C[C@@H]1/C=C\c1cc(C(=O)NC2CCN[C@H]2Cc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is QWOKSZBHFDMVNP-RVZCPGTLSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-17-11-20(17)8-7-19-12-21(16-23(14-19)30(2)34(3,32)33)26(31)29-24-9-10-28-25(24)15-18-5-4-6-22(27)13-18/h4-8,12-14,16-17,20,24-25,28H,9-11,15H2,1-3H3,(H,29,31)/b8-7-/t17-,20-,24?,25-/m0/s1.
What are the key properties of N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide?
N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 502.08 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 163916333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).