tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate

C16H25N3O4S — CID 101154955

IUPACtert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
SMILESCCC/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25N3O4S/c1-6-11-17-14(18-15(20)23-16(3,4)5)19-24(21,22)13-9-7-12(2)8-10-13/h7-10H,6,11H2,1-5H3,(H2,17,18,19,20)
InChIKeyUZNPVAYCWUMOEQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate

tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate (PubChem CID 101154955) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
PubChem CID101154955
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nametert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate
SMILESCCC/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25N3O4S/c1-6-11-17-14(18-15(20)23-16(3,4)5)19-24(21,22)13-9-7-12(2)8-10-13/h7-10H,6,11H2,1-5H3,(H2,17,18,19,20)
InChIKeyUZNPVAYCWUMOEQ-UHFFFAOYSA-N
XLogP2.56
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N-(5-methyl-2-pyridinyl)-N'-propylcarbamimidoyl]carbamate
CID 56837264
(2S)-5-[[(cyclopropylamino)-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 100967423
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
CID 142418414
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
cis-tert-butyl (1S,2S)-2-[[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11755003
1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110964568
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
tert-butyl N-(4-formylphenyl)sulfonylcarbamate
CID 146669883
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate (CID 101154955) is tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate is CCC/N=C(\NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate?
The InChIKey is UZNPVAYCWUMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-6-11-17-14(18-15(20)23-16(3,4)5)19-24(21,22)13-9-7-12(2)8-10-13/h7-10H,6,11H2,1-5H3,(H2,17,18,19,20).
What are the key properties of tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate?
tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate has a molecular weight of 355.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(4-methylphenyl)sulfonyl-N'-propylcarbamimidoyl]carbamate is sourced from PubChem (CID 101154955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).