(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide

C26H29Cl2N3O5S — CID 98651356

IUPAC(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H29Cl2N3O5S/c1-36-21-7-6-18(9-22(21)37(34,35)31-20-5-3-2-4-19(20)27)30-23(32)14-29-24(33)25-10-16-8-17(11-25)13-26(28,12-16)15-25/h2-7,9,16-17,31H,8,10-15H2,1H3,(H,29,33)(H,30,32)/t16-,17-,25?,26?/m1/s1
InChIKeyHUQWHAICOOUAJL-AALNIOGOSA-N
MW566.51 g/mol
LogP4.78
Rot. Bonds8

About (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 98651356) has the molecular formula C26H29Cl2N3O5S and a molecular weight of 566.51 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID98651356
Molecular FormulaC26H29Cl2N3O5S
Molecular Weight566.51 g/mol
Exact Mass565.12
IUPAC Name(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H29Cl2N3O5S/c1-36-21-7-6-18(9-22(21)37(34,35)31-20-5-3-2-4-19(20)27)30-23(32)14-29-24(33)25-10-16-8-17(11-25)13-26(28,12-16)15-25/h2-7,9,16-17,31H,8,10-15H2,1H3,(H,29,33)(H,30,32)/t16-,17-,25?,26?/m1/s1
InChIKeyHUQWHAICOOUAJL-AALNIOGOSA-N
XLogP4.78
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
CID 9109144
3-(2-chlorophenyl)-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]propanamide
CID 29436777
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 5179877
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3911593
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-naphthalen-2-yloxyacetamide
CID 24637106
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 34082229
5-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-methoxybenzamide
CID 26851730
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4312419
2-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-5-methylsulfanylbenzamide
CID 24637119
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide (CID 98651356) is (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide is COc1ccc(NC(=O)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)Nc1ccccc1Cl.
What is the InChIKey of (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is HUQWHAICOOUAJL-AALNIOGOSA-N. The full InChI is InChI=1S/C26H29Cl2N3O5S/c1-36-21-7-6-18(9-22(21)37(34,35)31-20-5-3-2-4-19(20)27)30-23(32)14-29-24(33)25-10-16-8-17(11-25)13-26(28,12-16)15-25/h2-7,9,16-17,31H,8,10-15H2,1H3,(H,29,33)(H,30,32)/t16-,17-,25?,26?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98651356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).