N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide

C10H12F5N3O2S — CID 166386054

IUPACN-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide
SMILESNC(=O)NCCNC(=O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H12F5N3O2S/c11-21(12,13,14,15)8-3-1-2-7(6-8)9(19)17-4-5-18-10(16)20/h1-3,6H,4-5H2,(H,17,19)(H3,16,18,20)
InChIKeyPQOSVLYRLSHDCJ-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.74
Rot. Bonds5

About N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide

N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 166386054) has the molecular formula C10H12F5N3O2S and a molecular weight of 333.28 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID166386054
Molecular FormulaC10H12F5N3O2S
Molecular Weight333.28 g/mol
Exact Mass333.06
IUPAC NameN-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide
SMILESNC(=O)NCCNC(=O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C10H12F5N3O2S/c11-21(12,13,14,15)8-3-1-2-7(6-8)9(19)17-4-5-18-10(16)20/h1-3,6H,4-5H2,(H,17,19)(H3,16,18,20)
InChIKeyPQOSVLYRLSHDCJ-UHFFFAOYSA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(carbamoylamino)ethyl]-3-hydroxybenzamide
CID 83120683
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-amino-N-[2-(2,2-dimethylpropanoylamino)ethyl]benzamide
CID 119763189
N-(2-acetamidoethyl)-3-aminobenzamide;hydrochloride
CID 119684027
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
N-(2-aminoethyl)-3-fluorobenzamide;hydrochloride
CID 175851405
3-amino-N-[3-(dimethylamino)-3-oxopropyl]benzamide
CID 54937953

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide (CID 166386054) is N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide is NC(=O)NCCNC(=O)c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is PQOSVLYRLSHDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5N3O2S/c11-21(12,13,14,15)8-3-1-2-7(6-8)9(19)17-4-5-18-10(16)20/h1-3,6H,4-5H2,(H,17,19)(H3,16,18,20).
What are the key properties of N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide?
N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 333.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-3-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 166386054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).