2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C16H21N5O5S2 — CID 3369626

IUPAC2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(CCN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H21N5O5S2/c1-12-11-27-16(17-12)18-15(22)10-20(9-8-19(2)3)28(25,26)14-6-4-13(5-7-14)21(23)24/h4-7,11H,8-10H2,1-3H3,(H,17,18,22)
InChIKeyVCAVAYKRLGZBKY-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.55
Rot. Bonds9

About 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3369626) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID3369626
Molecular FormulaC16H21N5O5S2
Molecular Weight427.51 g/mol
Exact Mass427.10
IUPAC Name2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(CCN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H21N5O5S2/c1-12-11-27-16(17-12)18-15(22)10-20(9-8-19(2)3)28(25,26)14-6-4-13(5-7-14)21(23)24/h4-7,11H,8-10H2,1-3H3,(H,17,18,22)
InChIKeyVCAVAYKRLGZBKY-UHFFFAOYSA-N
XLogP1.55
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

2-[(4-acetamidophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4247188
2-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 42770888
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 3460973
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7959047
2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4625146
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4880323
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46650574
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4158385
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
2-[2-(diethylamino)ethyl-naphthalen-1-ylsulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4178192
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 3369626) is 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN(CCN(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is VCAVAYKRLGZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-12-11-27-16(17-12)18-15(22)10-20(9-8-19(2)3)28(25,26)14-6-4-13(5-7-14)21(23)24/h4-7,11H,8-10H2,1-3H3,(H,17,18,22).
What are the key properties of 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 427.51 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3369626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).