N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide

C19H19N5O6S2 — CID 17192977

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C19H19N5O6S2/c1-30-15-6-2-13(3-7-15)12-18-22-23-19(31-18)21-17(25)10-11-20-32(28,29)16-8-4-14(5-9-16)24(26)27/h2-9,20H,10-12H2,1H3,(H,21,23,25)
InChIKeyFKSLLMHKYZANIC-UHFFFAOYSA-N
MW477.52 g/mol
LogP2.35
Rot. Bonds10

About N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 17192977) has the molecular formula C19H19N5O6S2 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
PubChem CID17192977
Molecular FormulaC19H19N5O6S2
Molecular Weight477.52 g/mol
Exact Mass477.08
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCOc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C19H19N5O6S2/c1-30-15-6-2-13(3-7-15)12-18-22-23-19(31-18)21-17(25)10-11-20-32(28,29)16-8-4-14(5-9-16)24(26)27/h2-9,20H,10-12H2,1H3,(H,21,23,25)
InChIKeyFKSLLMHKYZANIC-UHFFFAOYSA-N
XLogP2.35
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225716
3-(benzenesulfonamido)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17225930
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192985
3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17192467
N-(4-methoxy-2-nitrophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192871
N-(2,4-dimethoxyphenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192805
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 17192561
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (CID 17192977) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is COc1ccc(Cc2nnc(NC(=O)CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is FKSLLMHKYZANIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S2/c1-30-15-6-2-13(3-7-15)12-18-22-23-19(31-18)21-17(25)10-11-20-32(28,29)16-8-4-14(5-9-16)24(26)27/h2-9,20H,10-12H2,1H3,(H,21,23,25).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 477.52 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).