N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C17H20N4O4S — CID 9014333

IUPACN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C17H20N4O4S/c22-21(23)17-11-13(26(24,25)20-8-1-2-9-20)6-7-15(17)18-19-16-10-12-4-3-5-14(12)16/h3-4,6-7,11-12,14,18H,1-2,5,8-10H2/b19-16-/t12-,14+/m1/s1
InChIKeyRIGOSXLDRYRLIS-AQUAFKPOSA-N
MW376.44 g/mol
LogP2.74
Rot. Bonds5

About N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9014333) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9014333
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/C[C@H]2C=CC[C@H]12
InChIInChI=1S/C17H20N4O4S/c22-21(23)17-11-13(26(24,25)20-8-1-2-9-20)6-7-15(17)18-19-16-10-12-4-3-5-14(12)16/h3-4,6-7,11-12,14,18H,1-2,5,8-10H2/b19-16-/t12-,14+/m1/s1
InChIKeyRIGOSXLDRYRLIS-AQUAFKPOSA-N
XLogP2.74
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitroaniline
CID 9059192
2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline
CID 3965718
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7529719
N-[(3-methylcyclohexylidene)amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 4122087
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5033961
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9014333) is N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/C[C@H]2C=CC[C@H]12.
What is the InChIKey of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is RIGOSXLDRYRLIS-AQUAFKPOSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-21(23)17-11-13(26(24,25)20-8-1-2-9-20)6-7-15(17)18-19-16-10-12-4-3-5-14(12)16/h3-4,6-7,11-12,14,18H,1-2,5,8-10H2/b19-16-/t12-,14+/m1/s1.
What are the key properties of N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 376.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9014333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).