2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide

C21H26N4O5S — CID 144523106

IUPAC2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cccc(N=O)c1)C(=O)NC1C2CC3CC4(C(N)=O)CC1C34C2
InChIInChI=1S/C21H26N4O5S/c1-19(2,25-31(29,30)14-5-3-4-13(7-14)24-28)18(27)23-16-11-6-12-9-20(17(22)26)10-15(16)21(12,20)8-11/h3-5,7,11-12,15-16,25H,6,8-10H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyBCEWEWIMTRIGQS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.55
Rot. Bonds7

About 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide

2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide (PubChem CID 144523106) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide.

Molecular Properties

Compound Name2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide
PubChem CID144523106
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide
SMILESCC(C)(NS(=O)(=O)c1cccc(N=O)c1)C(=O)NC1C2CC3CC4(C(N)=O)CC1C34C2
InChIInChI=1S/C21H26N4O5S/c1-19(2,25-31(29,30)14-5-3-4-13(7-14)24-28)18(27)23-16-11-6-12-9-20(17(22)26)10-15(16)21(12,20)8-11/h3-5,7,11-12,15-16,25H,6,8-10H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyBCEWEWIMTRIGQS-UHFFFAOYSA-N
XLogP1.55
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide?
The IUPAC name of 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide (CID 144523106) is 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide.
What is the SMILES notation for 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide?
The canonical SMILES for 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide is CC(C)(NS(=O)(=O)c1cccc(N=O)c1)C(=O)NC1C2CC3CC4(C(N)=O)CC1C34C2.
What is the InChIKey of 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide?
The InChIKey is BCEWEWIMTRIGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-19(2,25-31(29,30)14-5-3-4-13(7-14)24-28)18(27)23-16-11-6-12-9-20(17(22)26)10-15(16)21(12,20)8-11/h3-5,7,11-12,15-16,25H,6,8-10H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide?
2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-[(3-nitrosophenyl)sulfonylamino]propanoyl]amino]tetracyclo[5.2.1.03,8.05,8]decane-5-carboxamide is sourced from PubChem (CID 144523106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).