2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid

C25H29F3N4O5S — CID 161320589

IUPAC2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCOCc2ccccc2)CN=C(N)N)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c1-17-11-12-22(21-10-6-5-9-20(17)21)31(28,29)27-19(15-26-23(24)25)13-14-30-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-12,19,27H,13-16H2,1H3,(H4,24,25,26);(H,6,7)/t19-;/m0./s1
InChIKeyVKBXOASHMBPORD-FYZYNONXSA-N
MW554.59 g/mol
LogP3.31
Rot. Bonds10

About 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid

2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 161320589) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID161320589
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Name2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCOCc2ccccc2)CN=C(N)N)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c1-17-11-12-22(21-10-6-5-9-20(17)21)31(28,29)27-19(15-26-23(24)25)13-14-30-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-12,19,27H,13-16H2,1H3,(H4,24,25,26);(H,6,7)/t19-;/m0./s1
InChIKeyVKBXOASHMBPORD-FYZYNONXSA-N
XLogP3.31
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid (CID 161320589) is 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N[C@@H](CCOCc2ccccc2)CN=C(N)N)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is VKBXOASHMBPORD-FYZYNONXSA-N. The full InChI is InChI=1S/C23H28N4O3S.C2HF3O2/c1-17-11-12-22(21-10-6-5-9-20(17)21)31(28,29)27-19(15-26-23(24)25)13-14-30-16-18-7-3-2-4-8-18;3-2(4,5)1(6)7/h2-12,19,27H,13-16H2,1H3,(H4,24,25,26);(H,6,7)/t19-;/m0./s1.
What are the key properties of 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid?
2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 554.59 g/mol, XLogP of 3.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]-4-phenylmethoxybutyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161320589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).