tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate

C18H29N3O5S — CID 48541913

IUPACtert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H29N3O5S/c1-6-12-27(24,25)21-15-9-7-8-14(13(15)2)20-16(22)10-11-19-17(23)26-18(3,4)5/h7-9,21H,6,10-12H2,1-5H3,(H,19,23)(H,20,22)
InChIKeyKLPRVXLOCFIPAN-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.00
Rot. Bonds8

About tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate (PubChem CID 48541913) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate
PubChem CID48541913
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nametert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate
SMILESCCCS(=O)(=O)Nc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H29N3O5S/c1-6-12-27(24,25)21-15-9-7-8-14(13(15)2)20-16(22)10-11-19-17(23)26-18(3,4)5/h7-9,21H,6,10-12H2,1-5H3,(H,19,23)(H,20,22)
InChIKeyKLPRVXLOCFIPAN-UHFFFAOYSA-N
XLogP3.00
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[2-methyl-3-(propylsulfonylamino)phenyl]butanamide
CID 119301626
7-amino-N-[2-methyl-3-(propylsulfonylamino)phenyl]heptanamide
CID 119745689
2-(2-methoxyethylamino)-N-[2-methyl-3-(propylsulfonylamino)phenyl]acetamide
CID 119745719
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
3-(2-chlorophenoxy)-N-[2-methyl-3-(propylsulfonylamino)phenyl]propanamide
CID 48541773
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
2-(4-fluorophenyl)-N-[2-methyl-3-(propylsulfonylamino)phenyl]acetamide
CID 47078779
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
2-methyl-N-[2-methyl-3-(propylsulfonylamino)phenyl]pent-2-enamide
CID 72685990
tert-butyl N-[3-[2-[[4-(methanesulfonamido)benzoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920228
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
methyl 4-[[2-methyl-3-(propylsulfonylamino)phenyl]carbamoyl]benzoate
CID 48541505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate (CID 48541913) is tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate is CCCS(=O)(=O)Nc1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate?
The InChIKey is KLPRVXLOCFIPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-6-12-27(24,25)21-15-9-7-8-14(13(15)2)20-16(22)10-11-19-17(23)26-18(3,4)5/h7-9,21H,6,10-12H2,1-5H3,(H,19,23)(H,20,22).
What are the key properties of tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate has a molecular weight of 399.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-methyl-3-(propylsulfonylamino)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 48541913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).