tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate

C20H30N4O5S — CID 55968838

IUPACtert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)21-13-5-8-18(25)22-15-9-11-16(12-10-15)30(27,28)23-17-7-6-14-24(17)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,26)(H,22,25)/b23-17+
InChIKeyMMUFZKLZCHEDJX-HAVVHWLPSA-N
MW438.55 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate (PubChem CID 55968838) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
PubChem CID55968838
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Nametert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate
SMILESCN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)21-13-5-8-18(25)22-15-9-11-16(12-10-15)30(27,28)23-17-7-6-14-24(17)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,26)(H,22,25)/b23-17+
InChIKeyMMUFZKLZCHEDJX-HAVVHWLPSA-N
XLogP2.74
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
tert-butyl N-[4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butyl]carbamate
CID 8927440
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate (CID 55968838) is tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate is CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate?
The InChIKey is MMUFZKLZCHEDJX-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-20(2,3)29-19(26)21-13-5-8-18(25)22-15-9-11-16(12-10-15)30(27,28)23-17-7-6-14-24(17)4/h9-12H,5-8,13-14H2,1-4H3,(H,21,26)(H,22,25)/b23-17+.
What are the key properties of tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55968838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).