N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide

C25H27N3O7S2 — CID 102293017

IUPACN-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C25H27N3O7S2/c1-19-7-11-24(12-8-19)36(31,32)26-16-23-17-27(22(18-35-23)15-20-5-3-2-4-6-20)37(33,34)25-13-9-21(10-14-25)28(29)30/h2-14,22-23,26H,15-18H2,1H3/t22-,23-/m0/s1
InChIKeyNDHANSNRZRNLNR-GOTSBHOMSA-N
MW545.64 g/mol
LogP2.88
Rot. Bonds9

About N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 102293017) has the molecular formula C25H27N3O7S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID102293017
Molecular FormulaC25H27N3O7S2
Molecular Weight545.64 g/mol
Exact Mass545.13
IUPAC NameN-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C25H27N3O7S2/c1-19-7-11-24(12-8-19)36(31,32)26-16-23-17-27(22(18-35-23)15-20-5-3-2-4-6-20)37(33,34)25-13-9-21(10-14-25)28(29)30/h2-14,22-23,26H,15-18H2,1H3/t22-,23-/m0/s1
InChIKeyNDHANSNRZRNLNR-GOTSBHOMSA-N
XLogP2.88
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide (CID 102293017) is N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is NDHANSNRZRNLNR-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H27N3O7S2/c1-19-7-11-24(12-8-19)36(31,32)26-16-23-17-27(22(18-35-23)15-20-5-3-2-4-6-20)37(33,34)25-13-9-21(10-14-25)28(29)30/h2-14,22-23,26H,15-18H2,1H3/t22-,23-/m0/s1.
What are the key properties of N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 545.64 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102293017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).