N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C27H31N5O5S — CID 90954058

IUPACN-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC3(C=C(C(=O)NCCC#N)NO3)CC2)cc1
InChIInChI=1S/C27H31N5O5S/c1-20-8-10-22(11-9-20)38(35,36)31-23(18-21-6-3-2-4-7-21)26(34)32-16-12-27(13-17-32)19-24(30-37-27)25(33)29-15-5-14-28/h2-4,6-11,19,23,30-31H,5,12-13,15-18H2,1H3,(H,29,33)
InChIKeyJSYNMQUKNPLZLP-UHFFFAOYSA-N
MW537.64 g/mol
LogP1.69
Rot. Bonds9

About N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90954058) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90954058
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC3(C=C(C(=O)NCCC#N)NO3)CC2)cc1
InChIInChI=1S/C27H31N5O5S/c1-20-8-10-22(11-9-20)38(35,36)31-23(18-21-6-3-2-4-7-21)26(34)32-16-12-27(13-17-32)19-24(30-37-27)25(33)29-15-5-14-28/h2-4,6-11,19,23,30-31H,5,12-13,15-18H2,1H3,(H,29,33)
InChIKeyJSYNMQUKNPLZLP-UHFFFAOYSA-N
XLogP1.69
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90954058) is N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)N2CCC3(C=C(C(=O)NCCC#N)NO3)CC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is JSYNMQUKNPLZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-20-8-10-22(11-9-20)38(35,36)31-23(18-21-6-3-2-4-7-21)26(34)32-16-12-27(13-17-32)19-24(30-37-27)25(33)29-15-5-14-28/h2-4,6-11,19,23,30-31H,5,12-13,15-18H2,1H3,(H,29,33).
What are the key properties of N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-8-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90954058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).