N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C16H20N4O4S2 — CID 133308611

IUPACN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1csc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C16H20N4O4S2/c1-12-11-25-16(17-12)10-18(2)14-6-5-13(20(21)22)9-15(14)26(23,24)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyYKCXEQMXZDWWBO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.78
Rot. Bonds6

About N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 133308611) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID133308611
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1csc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)n1
InChIInChI=1S/C16H20N4O4S2/c1-12-11-25-16(17-12)10-18(2)14-6-5-13(20(21)22)9-15(14)26(23,24)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyYKCXEQMXZDWWBO-UHFFFAOYSA-N
XLogP2.78
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 133340497
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 133308607
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
N-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
(3R,4R)-N,1,3-trimethyl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 98773617

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 133308611) is N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is Cc1csc(CN(C)c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)n1.
What is the InChIKey of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is YKCXEQMXZDWWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-12-11-25-16(17-12)10-18(2)14-6-5-13(20(21)22)9-15(14)26(23,24)19-7-3-4-8-19/h5-6,9,11H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 396.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 133308611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).