(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol

C13H19N3O6S — CID 95329270

IUPAC(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
SMILESC[C@@H](CO)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-10(9-17)14-12-3-2-11(8-13(12)16(18)19)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyORZYGCYXCFNAJK-JTQLQIEISA-N
MW345.38 g/mol
LogP0.41
Rot. Bonds6

About (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol

(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol (PubChem CID 95329270) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
PubChem CID95329270
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
SMILESC[C@@H](CO)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-10(9-17)14-12-3-2-11(8-13(12)16(18)19)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyORZYGCYXCFNAJK-JTQLQIEISA-N
XLogP0.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
CID 24648256
(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 31659185
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-morpholin-4-ylsulfonyl-2-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 7420245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The IUPAC name of (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol (CID 95329270) is (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol is C[C@@H](CO)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The InChIKey is ORZYGCYXCFNAJK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-10(9-17)14-12-3-2-11(8-13(12)16(18)19)23(20,21)15-4-6-22-7-5-15/h2-3,8,10,14,17H,4-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol has a molecular weight of 345.38 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 95329270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).