N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C15H16ClN5O5S — CID 19614391

IUPACN-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCCn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H16ClN5O5S/c16-13-10-19(18-15(13)21(23)24)9-7-17-27(25,26)12-5-3-11(4-6-12)20-8-1-2-14(20)22/h3-6,10,17H,1-2,7-9H2
InChIKeyYIYMJZIUESYQMA-UHFFFAOYSA-N
MW413.84 g/mol
LogP1.55
Rot. Bonds7

About N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 19614391) has the molecular formula C15H16ClN5O5S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID19614391
Molecular FormulaC15H16ClN5O5S
Molecular Weight413.84 g/mol
Exact Mass413.06
IUPAC NameN-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESO=C1CCCN1c1ccc(S(=O)(=O)NCCn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H16ClN5O5S/c16-13-10-19(18-15(13)21(23)24)9-7-17-27(25,26)12-5-3-11(4-6-12)20-8-1-2-14(20)22/h3-6,10,17H,1-2,7-9H2
InChIKeyYIYMJZIUESYQMA-UHFFFAOYSA-N
XLogP1.55
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(2-oxopyrrolidin-1-yl)-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966549
N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 112502099
N-(3,4-dichlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 614231
N-[2-(4-aminophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide;hydrochloride
CID 120715724
N-(2-cyclohexylsulfanylethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92685610
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019455
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019456
N-[2-(2-hydroxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110605335
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46772900
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
N-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822397
4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667571

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 19614391) is N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is O=C1CCCN1c1ccc(S(=O)(=O)NCCn2cc(Cl)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is YIYMJZIUESYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O5S/c16-13-10-19(18-15(13)21(23)24)9-7-17-27(25,26)12-5-3-11(4-6-12)20-8-1-2-14(20)22/h3-6,10,17H,1-2,7-9H2.
What are the key properties of N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 413.84 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-nitropyrazol-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 19614391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).