(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol

C18H23N3O7S — CID 31659185

IUPAC(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H](CO)Cc1ccco1
InChIInChI=1S/C18H23N3O7S/c22-13-14(10-15-2-1-7-28-15)12-19-17-4-3-16(11-18(17)21(23)24)29(25,26)20-5-8-27-9-6-20/h1-4,7,11,14,19,22H,5-6,8-10,12-13H2/t14-/m0/s1
InChIKeyICXHFOMPBZCROI-AWEZNQCLSA-N
MW425.46 g/mol
LogP1.47
Rot. Bonds9

About (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol

(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol (PubChem CID 31659185) has the molecular formula C18H23N3O7S and a molecular weight of 425.46 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
PubChem CID31659185
Molecular FormulaC18H23N3O7S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC Name(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H](CO)Cc1ccco1
InChIInChI=1S/C18H23N3O7S/c22-13-14(10-15-2-1-7-28-15)12-19-17-4-3-16(11-18(17)21(23)24)29(25,26)20-5-8-27-9-6-20/h1-4,7,11,14,19,22H,5-6,8-10,12-13H2/t14-/m0/s1
InChIKeyICXHFOMPBZCROI-AWEZNQCLSA-N
XLogP1.47
TPSA135.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
CID 25469998
(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
[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
CID 42943765
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 51726770
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoate
CID 98418781
N-[(E)-furan-2-ylmethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 42991051
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The IUPAC name of (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol (CID 31659185) is (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H](CO)Cc1ccco1.
What is the InChIKey of (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
The InChIKey is ICXHFOMPBZCROI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O7S/c22-13-14(10-15-2-1-7-28-15)12-19-17-4-3-16(11-18(17)21(23)24)29(25,26)20-5-8-27-9-6-20/h1-4,7,11,14,19,22H,5-6,8-10,12-13H2/t14-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol?
(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol has a molecular weight of 425.46 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 31659185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).