tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate

C18H29N3O5S — CID 110633583

IUPACtert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate
SMILESCC(CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O5S/c1-13(19-17(23)26-18(2,3)4)12-21(7)16(22)14-9-8-10-15(11-14)27(24,25)20(5)6/h8-11,13H,12H2,1-7H3,(H,19,23)
InChIKeyMNNTZNIUKHKYSM-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.92
Rot. Bonds6

About tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate

tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate (PubChem CID 110633583) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate
PubChem CID110633583
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nametert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate
SMILESCC(CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O5S/c1-13(19-17(23)26-18(2,3)4)12-21(7)16(22)14-9-8-10-15(11-14)27(24,25)20(5)6/h8-11,13H,12H2,1-7H3,(H,19,23)
InChIKeyMNNTZNIUKHKYSM-UHFFFAOYSA-N
XLogP1.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[benzenesulfonyl(methyl)amino]propan-2-yl]carbamate
CID 110315307
N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9226973
tert-butyl N-[(2S)-1-[methyl-(4-propan-2-ylphenyl)sulfonylamino]propan-2-yl]carbamate
CID 110315317
tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
CID 110315268
N-ethyl-N-methyl-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 134023630
3-(dimethylsulfamoyl)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 8923186
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
3-(dimethylsulfamoyl)-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 94625046
N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 26731707
3-(dimethylsulfamoyl)-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 4824191
3-(dimethylsulfamoyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38072733
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate (CID 110633583) is tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate is CC(CN(C)C(=O)c1cccc(S(=O)(=O)N(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate?
The InChIKey is MNNTZNIUKHKYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-13(19-17(23)26-18(2,3)4)12-21(7)16(22)14-9-8-10-15(11-14)27(24,25)20(5)6/h8-11,13H,12H2,1-7H3,(H,19,23).
What are the key properties of tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate has a molecular weight of 399.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(dimethylsulfamoyl)benzoyl]-methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 110633583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).