N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide

C17H31N3O2S — CID 129117807

IUPACN-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCC1C=CC=C(S(=O)(=O)N(C)C(C)CNC(CN)C(C)C)C=C1
InChIInChI=1S/C17H31N3O2S/c1-13(2)17(11-18)19-12-15(4)20(5)23(21,22)16-8-6-7-14(3)9-10-16/h6-10,13-15,17,19H,11-12,18H2,1-5H3
InChIKeyKAZRDTRSDZYKAG-UHFFFAOYSA-N
MW341.52 g/mol
LogP1.86
Rot. Bonds8

About N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide

N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 129117807) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
PubChem CID129117807
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC NameN-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCC1C=CC=C(S(=O)(=O)N(C)C(C)CNC(CN)C(C)C)C=C1
InChIInChI=1S/C17H31N3O2S/c1-13(2)17(11-18)19-12-15(4)20(5)23(21,22)16-8-6-7-14(3)9-10-16/h6-10,13-15,17,19H,11-12,18H2,1-5H3
InChIKeyKAZRDTRSDZYKAG-UHFFFAOYSA-N
XLogP1.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The IUPAC name of N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide (CID 129117807) is N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide.
What is the SMILES notation for N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The canonical SMILES for N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide is CC1C=CC=C(S(=O)(=O)N(C)C(C)CNC(CN)C(C)C)C=C1.
What is the InChIKey of N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
The InChIKey is KAZRDTRSDZYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-13(2)17(11-18)19-12-15(4)20(5)23(21,22)16-8-6-7-14(3)9-10-16/h6-10,13-15,17,19H,11-12,18H2,1-5H3.
What are the key properties of N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide?
N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 341.52 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-amino-3-methylbutan-2-yl)amino]propan-2-yl]-N,5-dimethylcyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 129117807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).