N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide

C26H33Cl2N3O4S — CID 143512214

IUPACN-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc([C@]2(N)CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H33Cl2N3O4S/c1-4-36(33,34)30-13-14-35-19-9-10-20(21(28)15-19)26(29)12-11-25(3)22(16(2)31-24(25)32)23(26)17-5-7-18(27)8-6-17/h5-10,15-16,22-23,30H,4,11-14,29H2,1-3H3,(H,31,32)/t16-,22+,23-,25-,26-/m1/s1
InChIKeyWQRYZXPYPISZNF-VZTWIUGCSA-N
MW554.54 g/mol
LogP4.18
Rot. Bonds8

About N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide

N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide (PubChem CID 143512214) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide
PubChem CID143512214
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC NameN-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCOc1ccc([C@]2(N)CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C26H33Cl2N3O4S/c1-4-36(33,34)30-13-14-35-19-9-10-20(21(28)15-19)26(29)12-11-25(3)22(16(2)31-24(25)32)23(26)17-5-7-18(27)8-6-17/h5-10,15-16,22-23,30H,4,11-14,29H2,1-3H3,(H,31,32)/t16-,22+,23-,25-,26-/m1/s1
InChIKeyWQRYZXPYPISZNF-VZTWIUGCSA-N
XLogP4.18
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide (CID 143512214) is N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCOc1ccc([C@]2(N)CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide?
The InChIKey is WQRYZXPYPISZNF-VZTWIUGCSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-4-36(33,34)30-13-14-35-19-9-10-20(21(28)15-19)26(29)12-11-25(3)22(16(2)31-24(25)32)23(26)17-5-7-18(27)8-6-17/h5-10,15-16,22-23,30H,4,11-14,29H2,1-3H3,(H,31,32)/t16-,22+,23-,25-,26-/m1/s1.
What are the key properties of N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide?
N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide has a molecular weight of 554.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3R,3aS,4S,5S,7aR)-5-amino-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-2,3,3a,4,6,7-hexahydroisoindol-5-yl]-3-chlorophenoxy]ethyl]ethanesulfonamide is sourced from PubChem (CID 143512214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).