2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C16H17Cl2N5O5S — CID 5243711

IUPAC2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N5O5S/c17-13-8-14(18)15(29(27,28)22-4-1-2-5-22)7-12(13)16(24)19-3-6-21-10-11(9-20-21)23(25)26/h7-10H,1-6H2,(H,19,24)
InChIKeyFKLGFILYYLWLPP-UHFFFAOYSA-N
MW462.32 g/mol
LogP2.31
Rot. Bonds7

About 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 5243711) has the molecular formula C16H17Cl2N5O5S and a molecular weight of 462.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID5243711
Molecular FormulaC16H17Cl2N5O5S
Molecular Weight462.32 g/mol
Exact Mass461.03
IUPAC Name2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N5O5S/c17-13-8-14(18)15(29(27,28)22-4-1-2-5-22)7-12(13)16(24)19-3-6-21-10-11(9-20-21)23(25)26/h7-10H,1-6H2,(H,19,24)
InChIKeyFKLGFILYYLWLPP-UHFFFAOYSA-N
XLogP2.31
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 52.31
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'}

Analyze 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19282902
4-chloro-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281902
2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19332140
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 55568502
2,4-dichloro-N-[(1-methylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19330894
2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19331140
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 5243711) is 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FKLGFILYYLWLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O5S/c17-13-8-14(18)15(29(27,28)22-4-1-2-5-22)7-12(13)16(24)19-3-6-21-10-11(9-20-21)23(25)26/h7-10H,1-6H2,(H,19,24).
What are the key properties of 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 462.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5243711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).