2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide

C14H18N6O5S2 — CID 69038973

IUPAC2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide
SMILESNCc1ccc(S(=O)(=O)NCC(=O)NCCNc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C14H18N6O5S2/c15-7-11-2-4-14(26-11)27(24,25)19-9-13(21)17-6-5-16-12-3-1-10(8-18-12)20(22)23/h1-4,8,19H,5-7,9,15H2,(H,16,18)(H,17,21)
InChIKeyHLLAEVVTFGJVBE-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.02
Rot. Bonds10

About 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide

2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide (PubChem CID 69038973) has the molecular formula C14H18N6O5S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide
PubChem CID69038973
Molecular FormulaC14H18N6O5S2
Molecular Weight414.47 g/mol
Exact Mass414.08
IUPAC Name2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide
SMILESNCc1ccc(S(=O)(=O)NCC(=O)NCCNc2ccc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C14H18N6O5S2/c15-7-11-2-4-14(26-11)27(24,25)19-9-13(21)17-6-5-16-12-3-1-10(8-18-12)20(22)23/h1-4,8,19H,5-7,9,15H2,(H,16,18)(H,17,21)
InChIKeyHLLAEVVTFGJVBE-UHFFFAOYSA-N
XLogP0.02
TPSA169.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 39161951
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 39186323
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-(methylaminomethyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-oxazole-4-carboxamide
CID 3868853
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;pyridin-2-ylmethanamine
CID 67561666
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 10019491
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
CID 23431690

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide?
The IUPAC name of 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide (CID 69038973) is 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide is NCc1ccc(S(=O)(=O)NCC(=O)NCCNc2ccc([N+](=O)[O-])cn2)s1.
What is the InChIKey of 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide?
The InChIKey is HLLAEVVTFGJVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O5S2/c15-7-11-2-4-14(26-11)27(24,25)19-9-13(21)17-6-5-16-12-3-1-10(8-18-12)20(22)23/h1-4,8,19H,5-7,9,15H2,(H,16,18)(H,17,21).
What are the key properties of 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide?
2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide has a molecular weight of 414.47 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)thiophen-2-yl]sulfonylamino]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]acetamide is sourced from PubChem (CID 69038973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).