4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C32H45N7O5S2 — CID 58302639

IUPAC4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CCCCCN(C)c3ccc([N+](=O)[O-])c4nonc34)s2)cc1
InChIInChI=1S/C32H45N7O5S2/c1-3-4-5-6-7-8-9-10-11-13-16-25-18-20-26(21-19-25)46(42,43)37-32-34-33-29(45-32)17-14-12-15-24-38(2)27-22-23-28(39(40)41)31-30(27)35-44-36-31/h18-23H,3-17,24H2,1-2H3,(H,34,37)
InChIKeyIDVFGKWOAJAMFT-UHFFFAOYSA-N
MW671.89 g/mol
LogP8.10
Rot. Bonds22

About 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 58302639) has the molecular formula C32H45N7O5S2 and a molecular weight of 671.89 g/mol. Its IUPAC name is 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID58302639
Molecular FormulaC32H45N7O5S2
Molecular Weight671.89 g/mol
Exact Mass671.29
IUPAC Name4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CCCCCN(C)c3ccc([N+](=O)[O-])c4nonc34)s2)cc1
InChIInChI=1S/C32H45N7O5S2/c1-3-4-5-6-7-8-9-10-11-13-16-25-18-20-26(21-19-25)46(42,43)37-32-34-33-29(45-32)17-14-12-15-24-38(2)27-22-23-28(39(40)41)31-30(27)35-44-36-31/h18-23H,3-17,24H2,1-2H3,(H,34,37)
InChIKeyIDVFGKWOAJAMFT-UHFFFAOYSA-N
XLogP8.10
TPSA157.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 58302639) is 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CCCCCN(C)c3ccc([N+](=O)[O-])c4nonc34)s2)cc1.
What is the InChIKey of 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is IDVFGKWOAJAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O5S2/c1-3-4-5-6-7-8-9-10-11-13-16-25-18-20-26(21-19-25)46(42,43)37-32-34-33-29(45-32)17-14-12-15-24-38(2)27-22-23-28(39(40)41)31-30(27)35-44-36-31/h18-23H,3-17,24H2,1-2H3,(H,34,37).
What are the key properties of 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 671.89 g/mol, XLogP of 8.10, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-N-[5-[5-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 58302639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).