cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C22H34N4O6S — CID 11755003

IUPACcis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/C[C@@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N4O6S/c1-14-8-10-16(11-9-14)33(29,30)26-18(23)24-13-15-12-22(15,17(27)31-20(2,3)4)25-19(28)32-21(5,6)7/h8-11,15H,12-13H2,1-7H3,(H,25,28)(H3,23,24,26)/t15-,22-/m0/s1
InChIKeyWEZBNPHMFFZSKR-NYHFZMIOSA-N
MW482.60 g/mol
LogP2.21
Rot. Bonds6

About cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 11755003) has the molecular formula C22H34N4O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID11755003
Molecular FormulaC22H34N4O6S
Molecular Weight482.60 g/mol
Exact Mass482.22
IUPAC Namecis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/C[C@@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34N4O6S/c1-14-8-10-16(11-9-14)33(29,30)26-18(23)24-13-15-12-22(15,17(27)31-20(2,3)4)25-19(28)32-21(5,6)7/h8-11,15H,12-13H2,1-7H3,(H,25,28)(H3,23,24,26)/t15-,22-/m0/s1
InChIKeyWEZBNPHMFFZSKR-NYHFZMIOSA-N
XLogP2.21
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
CID 101154955
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
tert-butyl N-[1-carbamoyl-2-(hydroxymethyl)cyclopropyl]carbamate
CID 130004007
diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 15479120
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
trans-(1R,2S)-2-[[[[(4-methoxy-2,3,5-trimethylphenyl)sulfonylamino]-methylsulfanylmethylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10006730
tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
ethyl 1-methyl-2-(4-methylphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286792
ethyl 1-[(4-methylphenyl)sulfonylmethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 69286790
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 11755003) is cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is Cc1ccc(S(=O)(=O)N/C(N)=N/C[C@@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is WEZBNPHMFFZSKR-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H34N4O6S/c1-14-8-10-16(11-9-14)33(29,30)26-18(23)24-13-15-12-22(15,17(27)31-20(2,3)4)25-19(28)32-21(5,6)7/h8-11,15H,12-13H2,1-7H3,(H,25,28)(H3,23,24,26)/t15-,22-/m0/s1.
What are the key properties of cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 11755003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).