3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

C22H32N4O4S — CID 144522476

IUPAC3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H32N4O4S/c1-13-8-14-9-15(12-22(4,11-14)19(23)27)18(13)24-20(28)21(2,3)25-31-17-7-5-6-16(10-17)26(29)30/h5-7,10,13-15,18,25H,8-9,11-12H2,1-4H3,(H2,23,27)(H,24,28)
InChIKeyPKUSOESOUJKETN-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.40
Rot. Bonds7

About 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide

3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522476) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522476
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H32N4O4S/c1-13-8-14-9-15(12-22(4,11-14)19(23)27)18(13)24-20(28)21(2,3)25-31-17-7-5-6-16(10-17)26(29)30/h5-7,10,13-15,18,25H,8-9,11-12H2,1-4H3,(H2,23,27)(H,24,28)
InChIKeyPKUSOESOUJKETN-UHFFFAOYSA-N
XLogP3.40
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144522571
3,7-dimethyl-6-[[2-methyl-2-[methyl-(2-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522181
3,7-dimethyl-6-[(1-methylcyclopentanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522898
3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide;1-(phenylsulfanylamino)cyclopentane-1-carbaldehyde
CID 144522883
2-[(2-chloro-4-fluorophenyl)sulfanylamino]-N-(7-hydroxy-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522875
N-(5-hydroxy-2-adamantyl)-2-methyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
CID 71247049
1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
CID 144522442
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide (CID 144522476) is 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is CC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is PKUSOESOUJKETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-13-8-14-9-15(12-22(4,11-14)19(23)27)18(13)24-20(28)21(2,3)25-31-17-7-5-6-16(10-17)26(29)30/h5-7,10,13-15,18,25H,8-9,11-12H2,1-4H3,(H2,23,27)(H,24,28).
What are the key properties of 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide?
3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-[[2-methyl-2-[(3-nitrophenyl)sulfanylamino]propanoyl]amino]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).