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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Related Compounds

(2S,5S)-5-benzyl-2-ethenyl-4-(4-methylphenyl)sulfonylmorpholine
CID 102266547
[(2S)-5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 126652448
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 10398836
1,4-bis-(4-methylphenyl)sulfonyl-2-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 146745624
2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 74955238
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
4-(benzenesulfonyl)-2-benzyl-5-methylmorpholine
CID 110644067
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
4-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzenesulfonamide
CID 110710163

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).