1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea

C15H25N3O3S — CID 110664447

IUPAC1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
SMILESCC(C)(C)NC(=O)NCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C15H25N3O3S/c1-15(2,3)17-14(19)16-11-5-6-12-7-9-13(10-8-12)18-22(4,20)21/h7-10,18H,5-6,11H2,1-4H3,(H2,16,17,19)
InChIKeyPSOLRRUSRIMHND-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.09
Rot. Bonds6

About 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea

1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea (PubChem CID 110664447) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
PubChem CID110664447
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea
SMILESCC(C)(C)NC(=O)NCCCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C15H25N3O3S/c1-15(2,3)17-14(19)16-11-5-6-12-7-9-13(10-8-12)18-22(4,20)21/h7-10,18H,5-6,11H2,1-4H3,(H2,16,17,19)
InChIKeyPSOLRRUSRIMHND-UHFFFAOYSA-N
XLogP2.09
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[4-[4-(methylamino)butyl]phenyl]methanesulfonamide
CID 23316726
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
N-[3-[4-(methanesulfonamido)phenyl]propyl]-5-oxopyrrolidine-2-carboxamide
CID 110664435
1-(3-hydroxypropyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875286
N-[3-[4-(methanesulfonamido)phenyl]propyl]-3-methoxybenzamide
CID 110602661
N-[4-[4-(methanesulfonamido)phenyl]butyl]formamide
CID 174389661
(E)-N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110616998
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
2-chloro-N-[3-(4-fluorophenyl)propyl]-5-(methanesulfonamido)benzamide
CID 28635620
N-(2-aminoethyl)-3-[4-(methanesulfonamido)phenyl]propanamide
CID 143892707
N-[3-[4-(methanesulfonamido)phenyl]propyl]-2-methylbenzenesulfonamide
CID 110417713

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea (CID 110664447) is 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea is CC(C)(C)NC(=O)NCCCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea?
The InChIKey is PSOLRRUSRIMHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-15(2,3)17-14(19)16-11-5-6-12-7-9-13(10-8-12)18-22(4,20)21/h7-10,18H,5-6,11H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea?
1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea has a molecular weight of 327.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[4-(methanesulfonamido)phenyl]propyl]urea is sourced from PubChem (CID 110664447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).