N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide

C22H26N6O4S2 — CID 69098321

IUPACN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide
SMILESNC(N)NCCC[C@H](N)C(=O)C(=O)c1sccc1NS(=O)(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C22H26N6O4S2/c23-17(5-2-9-27-22(24)25)19(29)20(30)21-18(8-12-33-21)28-34(31,32)16-4-1-3-15(13-16)14-6-10-26-11-7-14/h1,3-4,6-8,10-13,17,22,27-28H,2,5,9,23-25H2/t17-/m0/s1
InChIKeyHDGRSDHZFUCCPI-KRWDZBQOSA-N
MW502.62 g/mol
LogP1.26
Rot. Bonds12

About N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide

N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide (PubChem CID 69098321) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide
PubChem CID69098321
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC NameN-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide
SMILESNC(N)NCCC[C@H](N)C(=O)C(=O)c1sccc1NS(=O)(=O)c1cccc(-c2ccncc2)c1
InChIInChI=1S/C22H26N6O4S2/c23-17(5-2-9-27-22(24)25)19(29)20(30)21-18(8-12-33-21)28-34(31,32)16-4-1-3-15(13-16)14-6-10-26-11-7-14/h1,3-4,6-8,10-13,17,22,27-28H,2,5,9,23-25H2/t17-/m0/s1
InChIKeyHDGRSDHZFUCCPI-KRWDZBQOSA-N
XLogP1.26
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide?
The IUPAC name of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide (CID 69098321) is N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide is NC(N)NCCC[C@H](N)C(=O)C(=O)c1sccc1NS(=O)(=O)c1cccc(-c2ccncc2)c1.
What is the InChIKey of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide?
The InChIKey is HDGRSDHZFUCCPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c23-17(5-2-9-27-22(24)25)19(29)20(30)21-18(8-12-33-21)28-34(31,32)16-4-1-3-15(13-16)14-6-10-26-11-7-14/h1,3-4,6-8,10-13,17,22,27-28H,2,5,9,23-25H2/t17-/m0/s1.
What are the key properties of N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide?
N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide has a molecular weight of 502.62 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoyl]thiophen-3-yl]-3-pyridin-4-ylbenzenesulfonamide is sourced from PubChem (CID 69098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).