tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate

C15H25N3O4S — CID 104932809

IUPACtert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-9-5-8-17-13-7-6-11(10-12(13)16)23(4,20)21/h6-7,10,17H,5,8-9,16H2,1-4H3,(H,18,19)
InChIKeyCIDJNEOWHHWXRU-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.00
Rot. Bonds6

About tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate

tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate (PubChem CID 104932809) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
PubChem CID104932809
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-9-5-8-17-13-7-6-11(10-12(13)16)23(4,20)21/h6-7,10,17H,5,8-9,16H2,1-4H3,(H,18,19)
InChIKeyCIDJNEOWHHWXRU-UHFFFAOYSA-N
XLogP2.00
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]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

tert-butyl N-[3-(2-amino-4-methylsulfonylphenoxy)propyl]carbamate
CID 167530149
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
tert-butyl N-[2-(2-amino-4-morpholin-4-ylsulfonylanilino)ethyl]carbamate
CID 50742681
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate (CID 104932809) is tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate?
The InChIKey is CIDJNEOWHHWXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)18-9-5-8-17-13-7-6-11(10-12(13)16)23(4,20)21/h6-7,10,17H,5,8-9,16H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate?
tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate is sourced from PubChem (CID 104932809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).