tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate

C17H27N3O5S — CID 155797186

IUPACtert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27N3O5S/c1-13-8-7-9-14(12-13)26(23,24)20-15(21)18-10-5-6-11-19-16(22)25-17(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyVKPSVXXSWLXYHF-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.29
Rot. Bonds7

About tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate

tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate (PubChem CID 155797186) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
PubChem CID155797186
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Nametert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
SMILESCc1cccc(S(=O)(=O)NC(=O)NCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H27N3O5S/c1-13-8-7-9-14(12-13)26(23,24)20-15(21)18-10-5-6-11-19-16(22)25-17(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21)
InChIKeyVKPSVXXSWLXYHF-UHFFFAOYSA-N
XLogP2.29
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)sulfonyl-3-[6-[(3-methylphenyl)sulfonylcarbamoylamino]hex-3-ynyl]urea
CID 24964016
[3-[6-[(3-acetyloxyphenyl)sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl] acetate
CID 24963668
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
2-[3-[6-[[3-(carboxymethyl)phenyl]sulfonylcarbamoylamino]hexylcarbamoylsulfamoyl]phenyl]acetic acid
CID 67245179
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
(3-methylphenyl)sulfonylurea
CID 46224904
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(3-chlorophenyl)sulfonyl-3-[2-[2-[(3-chlorophenyl)sulfonylcarbamoylamino]ethoxy]ethyl]urea
CID 44587806

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate (CID 155797186) is tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate is Cc1cccc(S(=O)(=O)NC(=O)NCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate?
The InChIKey is VKPSVXXSWLXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-13-8-7-9-14(12-13)26(23,24)20-15(21)18-10-5-6-11-19-16(22)25-17(2,3)4/h7-9,12H,5-6,10-11H2,1-4H3,(H,19,22)(H2,18,20,21).
What are the key properties of tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate?
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate has a molecular weight of 385.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate is sourced from PubChem (CID 155797186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).