ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate

C30H37N3O5S — CID 142919232

IUPACethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
SMILESCCOC(=O)N1CCC2(C[C@@H]2NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3c2CCCC3)C2(CC2)C1
InChIInChI=1S/C30H37N3O5S/c1-3-38-28(35)33-17-16-30(29(19-33)14-15-29)18-26(30)32-39(36,37)25-13-12-24(22-10-6-7-11-23(22)25)31-27(34)21-9-5-4-8-20(21)2/h4-5,8-9,12-13,26,32H,3,6-7,10-11,14-19H2,1-2H3,(H,31,34)/t26-,30?/m0/s1
InChIKeyTZUDBWVUZARFGA-PKMDPOOCSA-N
MW551.71 g/mol
LogP4.81
Rot. Bonds6

About ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate

ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate (PubChem CID 142919232) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
PubChem CID142919232
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Nameethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
SMILESCCOC(=O)N1CCC2(C[C@@H]2NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3c2CCCC3)C2(CC2)C1
InChIInChI=1S/C30H37N3O5S/c1-3-38-28(35)33-17-16-30(29(19-33)14-15-29)18-26(30)32-39(36,37)25-13-12-24(22-10-6-7-11-23(22)25)31-27(34)21-9-5-4-8-20(21)2/h4-5,8-9,12-13,26,32H,3,6-7,10-11,14-19H2,1-2H3,(H,31,34)/t26-,30?/m0/s1
InChIKeyTZUDBWVUZARFGA-PKMDPOOCSA-N
XLogP4.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
N-[4-(cyclohexylmethylsulfamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylbenzamide
CID 59656336
N,N-dimethyl-2-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 90949290
ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656535
4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 59656534
ethyl (3R,4R)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656310
ethyl (3R,4R)-3-(hydroxymethyl)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 86594775
diethyl (3R,4R)-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 86594776
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
CID 87229726
ethyl 4-[[4-[(2,5-dimethylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656319
ethyl 4-[[4-[(2-cyanobenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656408

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate?
The IUPAC name of ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate (CID 142919232) is ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate is CCOC(=O)N1CCC2(C[C@@H]2NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3c2CCCC3)C2(CC2)C1.
What is the InChIKey of ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate?
The InChIKey is TZUDBWVUZARFGA-PKMDPOOCSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-3-38-28(35)33-17-16-30(29(19-33)14-15-29)18-26(30)32-39(36,37)25-13-12-24(22-10-6-7-11-23(22)25)31-27(34)21-9-5-4-8-20(21)2/h4-5,8-9,12-13,26,32H,3,6-7,10-11,14-19H2,1-2H3,(H,31,34)/t26-,30?/m0/s1.
What are the key properties of ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate?
ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate is sourced from PubChem (CID 142919232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).