4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline

C20H23N3O5S — CID 46683945

IUPAC4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O5S/c24-23(25)19-14-17(29(26,27)22-10-12-28-13-11-22)6-7-18(19)21-15-20(8-9-20)16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2
InChIKeyYNGQAHVZUJASAI-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.76
Rot. Bonds7

About 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline

4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline (PubChem CID 46683945) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
PubChem CID46683945
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O5S/c24-23(25)19-14-17(29(26,27)22-10-12-28-13-11-22)6-7-18(19)21-15-20(8-9-20)16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2
InChIKeyYNGQAHVZUJASAI-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.76
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'}

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Related Compounds

N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 133311481
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 16572435
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
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
5-morpholin-4-ylsulfonyl-N-[(1-phenylcyclobutyl)methyl]pyridin-2-amine
CID 47018135
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline?
The IUPAC name of 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline (CID 46683945) is 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1(c2ccccc2)CC1.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline?
The InChIKey is YNGQAHVZUJASAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-23(25)19-14-17(29(26,27)22-10-12-28-13-11-22)6-7-18(19)21-15-20(8-9-20)16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2.
What are the key properties of 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline?
4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline has a molecular weight of 417.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline is sourced from PubChem (CID 46683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).