tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C23H30N4O6S — CID 108921247

IUPACtert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H30N4O6S/c1-23(2,3)33-22(30)24-13-12-20(28)25-15-16-6-5-7-19(14-16)26-21(29)17-8-10-18(11-9-17)27-34(4,31)32/h5-11,14,27H,12-13,15H2,1-4H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeySOJHJHHQIAGWGQ-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.84
Rot. Bonds9

About tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108921247) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108921247
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Nametert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H30N4O6S/c1-23(2,3)33-22(30)24-13-12-20(28)25-15-16-6-5-7-19(14-16)26-21(29)17-8-10-18(11-9-17)27-34(4,31)32/h5-11,14,27H,12-13,15H2,1-4H3,(H,24,30)(H,25,28)(H,26,29)
InChIKeySOJHJHHQIAGWGQ-UHFFFAOYSA-N
XLogP2.84
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920228
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[[3-[(2,5-dichlorobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921309
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-oxo-3-[3-[[(4-pyrrol-1-ylbenzoyl)amino]methyl]anilino]propyl]carbamate
CID 108921314
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108921247) is tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is SOJHJHHQIAGWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-23(2,3)33-22(30)24-13-12-20(28)25-15-16-6-5-7-19(14-16)26-21(29)17-8-10-18(11-9-17)27-34(4,31)32/h5-11,14,27H,12-13,15H2,1-4H3,(H,24,30)(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 490.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).