benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate

C31H35N5O8S2 — CID 134883993

IUPACbenzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H]2[C@@H](/C=C/C(=O)OCc3ccccc3)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C31H35N5O8S2/c1-21-18-22(2)30(23(3)19-21)45(40,41)34-31(32)33-17-7-10-27-28(15-16-29(37)44-20-24-8-5-4-6-9-24)35(27)46(42,43)26-13-11-25(12-14-26)36(38)39/h4-6,8-9,11-16,18-19,27-28H,7,10,17,20H2,1-3H3,(H3,32,33,34)/b16-15+/t27-,28+,35?/m0/s1
InChIKeyNEWFMFQBZBGSHD-MRNZISLRSA-N
MW669.78 g/mol
LogP3.63
Rot. Bonds13

About benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate

benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate (PubChem CID 134883993) has the molecular formula C31H35N5O8S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate
PubChem CID134883993
Molecular FormulaC31H35N5O8S2
Molecular Weight669.78 g/mol
Exact Mass669.19
IUPAC Namebenzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate
SMILESCc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H]2[C@@H](/C=C/C(=O)OCc3ccccc3)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C31H35N5O8S2/c1-21-18-22(2)30(23(3)19-21)45(40,41)34-31(32)33-17-7-10-27-28(15-16-29(37)44-20-24-8-5-4-6-9-24)35(27)46(42,43)26-13-11-25(12-14-26)36(38)39/h4-6,8-9,11-16,18-19,27-28H,7,10,17,20H2,1-3H3,(H3,32,33,34)/b16-15+/t27-,28+,35?/m0/s1
InChIKeyNEWFMFQBZBGSHD-MRNZISLRSA-N
XLogP3.63
TPSA191.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2S,3R)-3-ethenyl-1-(4-nitrophenyl)sulfonylaziridin-2-yl]propyl]-1-(2,4,6-trimethylphenyl)sulfonylguanidine
CID 134984092
benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 10723037
benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 101481463
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10676217
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 175919249
5-[[amino-[(1,2-dimethylindol-3-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 74941389
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
benzyl (2E,4Z)-6-[(4-methylphenyl)sulfonylamino]hexa-2,4-dienoate
CID 71659657
(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
CID 67948272
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
benzyl (2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10260473

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate (CID 134883993) is benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H]2[C@@H](/C=C/C(=O)OCc3ccccc3)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate?
The InChIKey is NEWFMFQBZBGSHD-MRNZISLRSA-N. The full InChI is InChI=1S/C31H35N5O8S2/c1-21-18-22(2)30(23(3)19-21)45(40,41)34-31(32)33-17-7-10-27-28(15-16-29(37)44-20-24-8-5-4-6-9-24)35(27)46(42,43)26-13-11-25(12-14-26)36(38)39/h4-6,8-9,11-16,18-19,27-28H,7,10,17,20H2,1-3H3,(H3,32,33,34)/b16-15+/t27-,28+,35?/m0/s1.
What are the key properties of benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate?
benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate has a molecular weight of 669.78 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[(2R,3S)-3-[3-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-1-(4-nitrophenyl)sulfonylaziridin-2-yl]prop-2-enoate is sourced from PubChem (CID 134883993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).