N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

C21H23ClN4O5S — CID 55329333

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H23ClN4O5S/c22-18-7-5-15(13-20(18)32(30,31)25-11-3-4-12-25)23-21(27)17-14-16(26(28)29)6-8-19(17)24-9-1-2-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,27)
InChIKeyVCJHPVUNQNCVKG-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.89
Rot. Bonds6

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 55329333) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID55329333
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C21H23ClN4O5S/c22-18-7-5-15(13-20(18)32(30,31)25-11-3-4-12-25)23-21(27)17-14-16(26(28)29)6-8-19(17)24-9-1-2-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,27)
InChIKeyVCJHPVUNQNCVKG-UHFFFAOYSA-N
XLogP3.89
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963286
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 55329333) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is VCJHPVUNQNCVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c22-18-7-5-15(13-20(18)32(30,31)25-11-3-4-12-25)23-21(27)17-14-16(26(28)29)6-8-19(17)24-9-1-2-10-24/h5-8,13-14H,1-4,9-12H2,(H,23,27).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 478.96 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55329333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).