N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide

C31H33ClN4O5S — CID 69140499

IUPACN-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H33ClN4O5S/c1-42(40,41)36(19-18-35-29(37)25-7-2-3-8-26(25)30(35)38)28-9-5-4-6-24(28)22-14-16-34(17-15-22)31(39)27(33)20-21-10-12-23(32)13-11-21/h2-13,22,27H,14-20,33H2,1H3/t27-/m1/s1
InChIKeySMAHGGXYECIFSG-HHHXNRCGSA-N
MW609.15 g/mol
LogP3.68
Rot. Bonds9

About N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide

N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide (PubChem CID 69140499) has the molecular formula C31H33ClN4O5S and a molecular weight of 609.15 g/mol. Its IUPAC name is N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
PubChem CID69140499
Molecular FormulaC31H33ClN4O5S
Molecular Weight609.15 g/mol
Exact Mass608.19
IUPAC NameN-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H33ClN4O5S/c1-42(40,41)36(19-18-35-29(37)25-7-2-3-8-26(25)30(35)38)28-9-5-4-6-24(28)22-14-16-34(17-15-22)31(39)27(33)20-21-10-12-23(32)13-11-21/h2-13,22,27H,14-20,33H2,1H3/t27-/m1/s1
InChIKeySMAHGGXYECIFSG-HHHXNRCGSA-N
XLogP3.68
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.15
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide (CID 69140499) is N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide is CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?
The InChIKey is SMAHGGXYECIFSG-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33ClN4O5S/c1-42(40,41)36(19-18-35-29(37)25-7-2-3-8-26(25)30(35)38)28-9-5-4-6-24(28)22-14-16-34(17-15-22)31(39)27(33)20-21-10-12-23(32)13-11-21/h2-13,22,27H,14-20,33H2,1H3/t27-/m1/s1.
What are the key properties of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?
N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide has a molecular weight of 609.15 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 69140499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).