tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate

C22H28N4O6S — CID 108920228

IUPACtert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H28N4O6S/c1-22(2,3)32-21(29)23-14-13-19(27)24-17-7-5-6-8-18(17)25-20(28)15-9-11-16(12-10-15)26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyJTANUYGDDYXECY-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.16
Rot. Bonds8

About tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920228) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108920228
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Nametert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H28N4O6S/c1-22(2,3)32-21(29)23-14-13-19(27)24-17-7-5-6-8-18(17)25-20(28)15-9-11-16(12-10-15)26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28)
InChIKeyJTANUYGDDYXECY-UHFFFAOYSA-N
XLogP3.16
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921247
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[4-[[4-(dimethylamino)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919913
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[3-[4-[(2,3-dimethylquinoxaline-6-carbonyl)amino]anilino]-3-oxopropyl]carbamate
CID 108919874
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[2-[2-[(4-ethoxybenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate (CID 108920228) is tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is JTANUYGDDYXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-22(2,3)32-21(29)23-14-13-19(27)24-17-7-5-6-8-18(17)25-20(28)15-9-11-16(12-10-15)26-33(4,30)31/h5-12,26H,13-14H2,1-4H3,(H,23,29)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).