benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C29H46N4O11S2 — CID 161337675

IUPACbenzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC.CC(C)(C)OC(=O)NCCC(=O)NS(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCCC(=O)O.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O5S.C8H15NO4.C6H7NO2S.CH4/c1-14(2,3)21-13(18)15-10-9-12(17)16-22(19,20)11-7-5-4-6-8-11;1-8(2,3)13-7(12)9-5-4-6(10)11;7-10(8,9)6-4-2-1-3-5-6;/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17);4-5H2,1-3H3,(H,9,12)(H,10,11);1-5H,(H2,7,8,9);1H4
InChIKeyVMGGHGRXSPRDLM-UHFFFAOYSA-N
MW690.84 g/mol
LogP3.36
Rot. Bonds9

About benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 161337675) has the molecular formula C29H46N4O11S2 and a molecular weight of 690.84 g/mol. Its IUPAC name is benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Namebenzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID161337675
Molecular FormulaC29H46N4O11S2
Molecular Weight690.84 g/mol
Exact Mass690.26
IUPAC Namebenzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC.CC(C)(C)OC(=O)NCCC(=O)NS(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCCC(=O)O.NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20N2O5S.C8H15NO4.C6H7NO2S.CH4/c1-14(2,3)21-13(18)15-10-9-12(17)16-22(19,20)11-7-5-4-6-8-11;1-8(2,3)13-7(12)9-5-4-6(10)11;7-10(8,9)6-4-2-1-3-5-6;/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17);4-5H2,1-3H3,(H,9,12)(H,10,11);1-5H,(H2,7,8,9);1H4
InChIKeyVMGGHGRXSPRDLM-UHFFFAOYSA-N
XLogP3.36
TPSA237.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.84
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-oxo-3-[2-(4-sulfamoylphenyl)hydrazinyl]propyl]carbamate
CID 10784627
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
ethyl 3-[[4-(benzenesulfonamido)-4-oxobutanoyl]amino]propanoate
CID 172991928
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704
tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10742938
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
3-amino-N-(benzenesulfonyl)-4,4-dimethylpentanamide
CID 103308815
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186

Frequently Asked Questions

What is the IUPAC name of benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 161337675) is benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C.CC(C)(C)OC(=O)NCCC(=O)NS(=O)(=O)c1ccccc1.CC(C)(C)OC(=O)NCCC(=O)O.NS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VMGGHGRXSPRDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S.C8H15NO4.C6H7NO2S.CH4/c1-14(2,3)21-13(18)15-10-9-12(17)16-22(19,20)11-7-5-4-6-8-11;1-8(2,3)13-7(12)9-5-4-6(10)11;7-10(8,9)6-4-2-1-3-5-6;/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17);4-5H2,1-3H3,(H,9,12)(H,10,11);1-5H,(H2,7,8,9);1H4.
What are the key properties of benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 690.84 g/mol, XLogP of 3.36, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonamide;tert-butyl N-[3-(benzenesulfonamido)-3-oxopropyl]carbamate;methane;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 161337675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).