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

C48H57N3O10SSi — CID 166522738

IUPAC3-[[(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(OC[C@@H]3C[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C48H57N3O10SSi/c1-48(2,3)63(43-12-8-6-9-13-43,44-14-10-7-11-15-44)61-33-38-26-37(38)32-60-46-28-42(27-45(51(52)53)47(46)49-29-41-34-58-24-25-59-41)62(54,55)50(30-35-16-20-39(56-4)21-17-35)31-36-18-22-40(57-5)23-19-36/h6-23,27-28,37-38,41,49H,24-26,29-34H2,1-5H3/t37-,38-,41-/m0/s1
InChIKeyCSGYNCRLWCNJRC-PCXFPAGCSA-N
MW896.15 g/mol
LogP7.42
Rot. Bonds20

About 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

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 (PubChem CID 166522738) has the molecular formula C48H57N3O10SSi and a molecular weight of 896.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID166522738
Molecular FormulaC48H57N3O10SSi
Molecular Weight896.15 g/mol
Exact Mass895.35
IUPAC Name3-[[(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
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(OC[C@@H]3C[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C48H57N3O10SSi/c1-48(2,3)63(43-12-8-6-9-13-43,44-14-10-7-11-15-44)61-33-38-26-37(38)32-60-46-28-42(27-45(51(52)53)47(46)49-29-41-34-58-24-25-59-41)62(54,55)50(30-35-16-20-39(56-4)21-17-35)31-36-18-22-40(57-5)23-19-36/h6-23,27-28,37-38,41,49H,24-26,29-34H2,1-5H3/t37-,38-,41-/m0/s1
InChIKeyCSGYNCRLWCNJRC-PCXFPAGCSA-N
XLogP7.42
TPSA147.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
CID 166522715
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
(1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride
CID 166728797
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
CID 103964000
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
(2R,3S)-3-[(1R)-3-[(S)-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-hydroxymethyl]cyclobut-2-en-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]butane-2-sulfonamide
CID 156766936
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
[2-[[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(2-methoxy-3-nitrophenyl)ethyl]-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] acetate
CID 5461231
(2R,3S)-3-[(1R)-3-[(R)-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutyl]-(1,3-dithian-2-yl)-hydroxymethyl]cyclobut-2-en-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]butane-2-sulfonamide
CID 156766910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(OC[C@@H]3C[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(NC[C@H]3COCCO3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 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?
The InChIKey is CSGYNCRLWCNJRC-PCXFPAGCSA-N. The full InChI is InChI=1S/C48H57N3O10SSi/c1-48(2,3)63(43-12-8-6-9-13-43,44-14-10-7-11-15-44)61-33-38-26-37(38)32-60-46-28-42(27-45(51(52)53)47(46)49-29-41-34-58-24-25-59-41)62(54,55)50(30-35-16-20-39(56-4)21-17-35)31-36-18-22-40(57-5)23-19-36/h6-23,27-28,37-38,41,49H,24-26,29-34H2,1-5H3/t37-,38-,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 896.15 g/mol, XLogP of 7.42, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166522738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).