1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

C37H35Cl2N3O6S — CID 123654058

IUPAC1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)
InChIKeyZGJILAJMKMDGOC-UHFFFAOYSA-N
MW720.68 g/mol
LogP5.40
Rot. Bonds11

About 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 123654058) has the molecular formula C37H35Cl2N3O6S and a molecular weight of 720.68 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID123654058
Molecular FormulaC37H35Cl2N3O6S
Molecular Weight720.68 g/mol
Exact Mass719.16
IUPAC Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44)
InChIKeyZGJILAJMKMDGOC-UHFFFAOYSA-N
XLogP5.40
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 123654058) is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CCC(NC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZGJILAJMKMDGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35Cl2N3O6S/c1-2-30(33(43)35(45)40-21-24-10-7-9-23-8-3-4-11-28(23)24)41-34(44)31-20-27(49(47,48)32-13-6-5-12-29(32)39)22-42(31)36(46)37(18-19-37)25-14-16-26(38)17-15-25/h3-17,27,30-31H,2,18-22H2,1H3,(H,40,45)(H,41,44).
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 720.68 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123654058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).