N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline

C16H19N3O4S2 — CID 18079575

IUPACN-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H19N3O4S2/c1-17(12-14-5-4-10-24-14)15-7-6-13(19(20)21)11-16(15)25(22,23)18-8-2-3-9-18/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyQWOFRVZLZXJQLI-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.08
Rot. Bonds6

About N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline

N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 18079575) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
PubChem CID18079575
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC NameN-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H19N3O4S2/c1-17(12-14-5-4-10-24-14)15-7-6-13(19(20)21)11-16(15)25(22,23)18-8-2-3-9-18/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyQWOFRVZLZXJQLI-UHFFFAOYSA-N
XLogP3.08
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133308611
N-methyl-4-nitro-N-(pyrazin-2-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133307727
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-methyl-2-morpholin-4-ylsulfonyl-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 26453025
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
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
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 112767510

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline (CID 18079575) is N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline is CN(Cc1cccs1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is QWOFRVZLZXJQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-17(12-14-5-4-10-24-14)15-7-6-13(19(20)21)11-16(15)25(22,23)18-8-2-3-9-18/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline?
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 381.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 18079575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).