tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate

C16H27N3O4S — CID 57068373

IUPACtert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate
SMILESCC(CNc1ccc(CNS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O4S/c1-12(19-15(20)23-16(2,3)4)10-17-14-8-6-13(7-9-14)11-18-24(5,21)22/h6-9,12,17-18H,10-11H2,1-5H3,(H,19,20)
InChIKeyBLIYDIZVUPJWMJ-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.06
Rot. Bonds7

About tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate

tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate (PubChem CID 57068373) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate
PubChem CID57068373
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate
SMILESCC(CNc1ccc(CNS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O4S/c1-12(19-15(20)23-16(2,3)4)10-17-14-8-6-13(7-9-14)11-18-24(5,21)22/h6-9,12,17-18H,10-11H2,1-5H3,(H,19,20)
InChIKeyBLIYDIZVUPJWMJ-UHFFFAOYSA-N
XLogP2.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
N-[4-(methanesulfonamidomethyl)phenyl]-2-methylpropanamide
CID 51331356
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
tert-butyl N-[(2R)-1-chlorosulfonylpropan-2-yl]carbamate
CID 130666310
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[1-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]propan-2-yl]carbamate
CID 14578712
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate (CID 57068373) is tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate is CC(CNc1ccc(CNS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate?
The InChIKey is BLIYDIZVUPJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-12(19-15(20)23-16(2,3)4)10-17-14-8-6-13(7-9-14)11-18-24(5,21)22/h6-9,12,17-18H,10-11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate?
tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate has a molecular weight of 357.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(methanesulfonamidomethyl)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 57068373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).