2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline

C25H24N4O5S — CID 3965718

IUPAC2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C25H24N4O5S/c30-29(31)23-16-19(35(32,33)28-14-6-7-15-28)12-13-21(23)26-27-22-17-25(18-8-2-1-3-9-18)34-24-11-5-4-10-20(22)24/h1-5,8-13,16,25-26H,6-7,14-15,17H2
InChIKeyJYECQKABJIXPEK-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.72
Rot. Bonds6

About 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline

2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 3965718) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID3965718
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C25H24N4O5S/c30-29(31)23-16-19(35(32,33)28-14-6-7-15-28)12-13-21(23)26-27-22-17-25(18-8-2-1-3-9-18)34-24-11-5-4-10-20(22)24/h1-5,8-13,16,25-26H,6-7,14-15,17H2
InChIKeyJYECQKABJIXPEK-UHFFFAOYSA-N
XLogP4.72
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methyl-3-nitro-N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]benzenesulfonamide
CID 42912401
2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
CID 3538487
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9014333
N-(2-methoxyphenyl)-5-nitro-2-[(2E)-2-(2-phenyl-2,3-dihydrochromen-4-ylidene)hydrazinyl]benzenesulfonamide
CID 42912359
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
CID 9108911
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5033961
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306
N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7529719

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline (CID 3965718) is 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NN=C1CC(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is JYECQKABJIXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c30-29(31)23-16-19(35(32,33)28-14-6-7-15-28)12-13-21(23)26-27-22-17-25(18-8-2-1-3-9-18)34-24-11-5-4-10-20(22)24/h1-5,8-13,16,25-26H,6-7,14-15,17H2.
What are the key properties of 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline?
2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 492.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 3965718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).