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

C16H21N5O5S2 — CID 17192985

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(C)Cc1nnc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H21N5O5S2/c1-16(2,3)10-14-19-20-15(27-14)18-13(22)8-9-17-28(25,26)12-6-4-11(5-7-12)21(23)24/h4-7,17H,8-10H2,1-3H3,(H,18,20,22)
InChIKeyCKFHXBJYJPJELB-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.34
Rot. Bonds8

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 17192985) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
PubChem CID17192985
Molecular FormulaC16H21N5O5S2
Molecular Weight427.51 g/mol
Exact Mass427.10
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
SMILESCC(C)(C)Cc1nnc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H21N5O5S2/c1-16(2,3)10-14-19-20-15(27-14)18-13(22)8-9-17-28(25,26)12-6-4-11(5-7-12)21(23)24/h4-7,17H,8-10H2,1-3H3,(H,18,20,22)
InChIKeyCKFHXBJYJPJELB-UHFFFAOYSA-N
XLogP2.34
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192977
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
3-(benzenesulfonamido)-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17225954
3-(benzenesulfonamido)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17225962
(E)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 17193535
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24647555
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 17154103
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 769200

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide (CID 17192985) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is CC(C)(C)Cc1nnc(NC(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is CKFHXBJYJPJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-16(2,3)10-14-19-20-15(27-14)18-13(22)8-9-17-28(25,26)12-6-4-11(5-7-12)21(23)24/h4-7,17H,8-10H2,1-3H3,(H,18,20,22).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 427.51 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).