4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide

C25H25ClN6O2S — CID 10458951

IUPAC4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(/C(=C\CCCc2nn[nH]n2)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O2S/c26-22-11-13-23(14-12-22)35(33,34)28-17-15-19-7-9-20(10-8-19)24(21-4-3-16-27-18-21)5-1-2-6-25-29-31-32-30-25/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30,31,32)/b24-5+
InChIKeyLQZKCALSANZAMX-ZXKDJJQISA-N
MW509.04 g/mol
LogP4.22
Rot. Bonds11

About 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide

4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 10458951) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide
PubChem CID10458951
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(/C(=C\CCCc2nn[nH]n2)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O2S/c26-22-11-13-23(14-12-22)35(33,34)28-17-15-19-7-9-20(10-8-19)24(21-4-3-16-27-18-21)5-1-2-6-25-29-31-32-30-25/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30,31,32)/b24-5+
InChIKeyLQZKCALSANZAMX-ZXKDJJQISA-N
XLogP4.22
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide (CID 10458951) is 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1ccc(/C(=C\CCCc2nn[nH]n2)c2cccnc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is LQZKCALSANZAMX-ZXKDJJQISA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c26-22-11-13-23(14-12-22)35(33,34)28-17-15-19-7-9-20(10-8-19)24(21-4-3-16-27-18-21)5-1-2-6-25-29-31-32-30-25/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30,31,32)/b24-5+.
What are the key properties of 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide?
4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 509.04 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[(E)-1-pyridin-3-yl-5-(2H-tetrazol-5-yl)pent-1-enyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 10458951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).