4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide

C27H31N3O9S — CID 166522715

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(O)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H31N3O9S/c1-36-21-7-3-19(4-8-21)16-29(17-20-5-9-22(37-2)10-6-20)40(34,35)24-13-25(30(32)33)27(26(31)14-24)28-15-23-18-38-11-12-39-23/h3-10,13-14,23,28,31H,11-12,15-18H2,1-2H3/t23-/m0/s1
InChIKeyZFFIUXGZGMMQND-QHCPKHFHSA-N
MW573.62 g/mol
LogP3.54
Rot. Bonds12

About 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide

4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide (PubChem CID 166522715) has the molecular formula C27H31N3O9S and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
PubChem CID166522715
Molecular FormulaC27H31N3O9S
Molecular Weight573.62 g/mol
Exact Mass573.18
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(O)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H31N3O9S/c1-36-21-7-3-19(4-8-21)16-29(17-20-5-9-22(37-2)10-6-20)40(34,35)24-13-25(30(32)33)27(26(31)14-24)28-15-23-18-38-11-12-39-23/h3-10,13-14,23,28,31H,11-12,15-18H2,1-2H3/t23-/m0/s1
InChIKeyZFFIUXGZGMMQND-QHCPKHFHSA-N
XLogP3.54
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-4-[[(2S)-1,4-dioxan-2-yl]methylamino]-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
CID 166522738
methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
CID 166522734
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
2-[(4-methoxyphenyl)methyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 102057404
N-(1,4-dioxan-2-ylmethyl)-4-nitro-3-propan-2-yloxyaniline
CID 83006108
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1437034
(1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride
CID 166728797
4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide (CID 166522715) is 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(O)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide?
The InChIKey is ZFFIUXGZGMMQND-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O9S/c1-36-21-7-3-19(4-8-21)16-29(17-20-5-9-22(37-2)10-6-20)40(34,35)24-13-25(30(32)33)27(26(31)14-24)28-15-23-18-38-11-12-39-23/h3-10,13-14,23,28,31H,11-12,15-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide?
4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide has a molecular weight of 573.62 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 166522715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).