N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C20H22FN3O5S — CID 133311481

IUPACN-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O5S/c21-17-4-2-1-3-16(17)20(7-8-20)14-22-18-6-5-15(13-19(18)24(25)26)30(27,28)23-9-11-29-12-10-23/h1-6,13,22H,7-12,14H2
InChIKeyRVFHGULQEMASNP-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.90
Rot. Bonds7

About N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 133311481) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID133311481
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN3O5S/c21-17-4-2-1-3-16(17)20(7-8-20)14-22-18-6-5-15(13-19(18)24(25)26)30(27,28)23-9-11-29-12-10-23/h1-6,13,22H,7-12,14H2
InChIKeyRVFHGULQEMASNP-UHFFFAOYSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 16572435
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 133311481) is N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2F)CC1.
What is the InChIKey of N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is RVFHGULQEMASNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c21-17-4-2-1-3-16(17)20(7-8-20)14-22-18-6-5-15(13-19(18)24(25)26)30(27,28)23-9-11-29-12-10-23/h1-6,13,22H,7-12,14H2.
What are the key properties of N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 435.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).