4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

C19H23F2N3O5S — CID 95781832

IUPAC4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O5S/c1-4-15(19(25)18-13(20)6-5-7-14(18)21)22-16-9-8-12(10-17(16)24(26)27)30(28,29)23-11(2)3/h5-11,15,19,22-23,25H,4H2,1-3H3/t15-,19-/m1/s1
InChIKeyXVTJPESLWJXOKV-DNVCBOLYSA-N
MW443.47 g/mol
LogP3.48
Rot. Bonds9

About 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide

4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 95781832) has the molecular formula C19H23F2N3O5S and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID95781832
Molecular FormulaC19H23F2N3O5S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC[C@@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O5S/c1-4-15(19(25)18-13(20)6-5-7-14(18)21)22-16-9-8-12(10-17(16)24(26)27)30(28,29)23-11(2)3/h5-11,15,19,22-23,25H,4H2,1-3H3/t15-,19-/m1/s1
InChIKeyXVTJPESLWJXOKV-DNVCBOLYSA-N
XLogP3.48
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
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-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-fluoro-N-(3-hydroxybutyl)-3-nitrobenzenesulfonamide
CID 64911034
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
CID 4854252
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 95781832) is 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is CC[C@@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[C@@H](O)c1c(F)cccc1F.
What is the InChIKey of 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XVTJPESLWJXOKV-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23F2N3O5S/c1-4-15(19(25)18-13(20)6-5-7-14(18)21)22-16-9-8-12(10-17(16)24(26)27)30(28,29)23-11(2)3/h5-11,15,19,22-23,25H,4H2,1-3H3/t15-,19-/m1/s1.
What are the key properties of 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 443.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-1-(2,6-difluorophenyl)-1-hydroxybutan-2-yl]amino]-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 95781832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).