N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C17H17BrN4O4S — CID 5033961

IUPACN-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccccc1Br
InChIInChI=1S/C17H17BrN4O4S/c18-15-6-2-1-5-13(15)12-19-20-16-8-7-14(11-17(16)22(23)24)27(25,26)21-9-3-4-10-21/h1-2,5-8,11-12,20H,3-4,9-10H2
InChIKeyMEHNKDWPMDNBEK-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.59
Rot. Bonds6

About N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 5033961) has the molecular formula C17H17BrN4O4S and a molecular weight of 453.32 g/mol. Its IUPAC name is N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID5033961
Molecular FormulaC17H17BrN4O4S
Molecular Weight453.32 g/mol
Exact Mass452.02
IUPAC NameN-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccccc1Br
InChIInChI=1S/C17H17BrN4O4S/c18-15-6-2-1-5-13(15)12-19-20-16-8-7-14(11-17(16)22(23)24)27(25,26)21-9-3-4-10-21/h1-2,5-8,11-12,20H,3-4,9-10H2
InChIKeyMEHNKDWPMDNBEK-UHFFFAOYSA-N
XLogP3.59
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
2-nitro-N-(pyridin-3-ylmethylideneamino)-4-pyrrolidin-1-ylsulfonylaniline
CID 3469162
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511
4-methoxy-2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4251644
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014297
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6137952
N-[(2,6-dichlorophenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5113890
N-[(4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4106283
N-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5061228
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3545191
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 5033961) is N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is MEHNKDWPMDNBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4S/c18-15-6-2-1-5-13(15)12-19-20-16-8-7-14(11-17(16)22(23)24)27(25,26)21-9-3-4-10-21/h1-2,5-8,11-12,20H,3-4,9-10H2.
What are the key properties of N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 453.32 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 5033961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).