N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide

C19H18N4O2S2 — CID 88583971

IUPACN-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide
SMILESC=C/C=C(\C=C/N)c1cn[nH]c1-c1cccc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H18N4O2S2/c1-2-5-14(9-10-20)17-13-21-22-19(17)15-6-3-7-16(12-15)23-27(24,25)18-8-4-11-26-18/h2-13,23H,1,20H2,(H,21,22)/b10-9-,14-5+
InChIKeyYLRDPHOIKGFELG-DVBADTPPSA-N
MW398.51 g/mol
LogP3.98
Rot. Bonds7

About N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide

N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 88583971) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide
PubChem CID88583971
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC NameN-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide
SMILESC=C/C=C(\C=C/N)c1cn[nH]c1-c1cccc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H18N4O2S2/c1-2-5-14(9-10-20)17-13-21-22-19(17)15-6-3-7-16(12-15)23-27(24,25)18-8-4-11-26-18/h2-13,23H,1,20H2,(H,21,22)/b10-9-,14-5+
InChIKeyYLRDPHOIKGFELG-DVBADTPPSA-N
XLogP3.98
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide (CID 88583971) is N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide is C=C/C=C(\C=C/N)c1cn[nH]c1-c1cccc(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is YLRDPHOIKGFELG-DVBADTPPSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-2-5-14(9-10-20)17-13-21-22-19(17)15-6-3-7-16(12-15)23-27(24,25)18-8-4-11-26-18/h2-13,23H,1,20H2,(H,21,22)/b10-9-,14-5+.
What are the key properties of N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide?
N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-pyrazol-5-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 88583971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).