N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C20H24N4O5S — CID 4789989

IUPACN-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O5S/c25-24(26)20-15-18(30(27,28)23-9-1-2-10-23)7-8-19(20)21-16-3-5-17(6-4-16)22-11-13-29-14-12-22/h3-8,15,21H,1-2,9-14H2
InChIKeyOVWMLAXGTXCPOQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.96
Rot. Bonds6

About N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4789989) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4789989
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O5S/c25-24(26)20-15-18(30(27,28)23-9-1-2-10-23)7-8-19(20)21-16-3-5-17(6-4-16)22-11-13-29-14-12-22/h3-8,15,21H,1-2,9-14H2
InChIKeyOVWMLAXGTXCPOQ-UHFFFAOYSA-N
XLogP2.96
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1H-indazol-5-amine
CID 40709731
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4789989) is N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is OVWMLAXGTXCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-24(26)20-15-18(30(27,28)23-9-1-2-10-23)7-8-19(20)21-16-3-5-17(6-4-16)22-11-13-29-14-12-22/h3-8,15,21H,1-2,9-14H2.
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 432.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4789989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).