N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide

C15H27N3O3S2 — CID 89214746

IUPACN-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CC=C(S)C(N)C1
InChIInChI=1S/C15H27N3O3S2/c1-15(2,3)23(20,21)17-9-5-4-6-14(19)18-11-7-8-13(22)12(16)10-11/h7-8,12,17,22H,4-6,9-10,16H2,1-3H3,(H,18,19)
InChIKeyLNZSMYFNRJPNPG-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.42
Rot. Bonds7

About N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide

N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide (PubChem CID 89214746) has the molecular formula C15H27N3O3S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
PubChem CID89214746
Molecular FormulaC15H27N3O3S2
Molecular Weight361.53 g/mol
Exact Mass361.15
IUPAC NameN-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CC=C(S)C(N)C1
InChIInChI=1S/C15H27N3O3S2/c1-15(2,3)23(20,21)17-9-5-4-6-14(19)18-11-7-8-13(22)12(16)10-11/h7-8,12,17,22H,4-6,9-10,16H2,1-3H3,(H,18,19)
InChIKeyLNZSMYFNRJPNPG-UHFFFAOYSA-N
XLogP1.42
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
5-(tert-butylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040280
N-[(1R)-4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214856
N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 89214977

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The IUPAC name of N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide (CID 89214746) is N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide.
What is the SMILES notation for N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The canonical SMILES for N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide is CC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CC=C(S)C(N)C1.
What is the InChIKey of N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
The InChIKey is LNZSMYFNRJPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S2/c1-15(2,3)23(20,21)17-9-5-4-6-14(19)18-11-7-8-13(22)12(16)10-11/h7-8,12,17,22H,4-6,9-10,16H2,1-3H3,(H,18,19).
What are the key properties of N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide?
N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide has a molecular weight of 361.53 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-4-sulfanylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide is sourced from PubChem (CID 89214746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).