N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

C17H19N3O5S — CID 2867352

IUPACN-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1ccccc1
InChIInChI=1S/C17H19N3O5S/c21-20(22)17-12-15(26(23,24)19-8-10-25-11-9-19)6-7-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2
InChIKeyOCICXRHEPDDWOQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.23
Rot. Bonds6

About N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 2867352) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID2867352
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1ccccc1
InChIInChI=1S/C17H19N3O5S/c21-20(22)17-12-15(26(23,24)19-8-10-25-11-9-19)6-7-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2
InChIKeyOCICXRHEPDDWOQ-UHFFFAOYSA-N
XLogP2.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.23
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

4-morpholin-4-ylsulfonyl-2-nitro-N-[(1-phenylcyclopropyl)methyl]aniline
CID 46683945
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
2-(benzylamino)-5-morpholin-4-ylsulfonylbenzamide
CID 171989528
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 133311481
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
CID 55560564
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
CID 7290604
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 2867352) is N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is OCICXRHEPDDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c21-20(22)17-12-15(26(23,24)19-8-10-25-11-9-19)6-7-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2.
What are the key properties of N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 377.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 2867352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).