4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide

C24H26F3N7O4S — CID 135330983

IUPAC4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C24H26F3N7O4S/c1-16-29-31-34(30-16)15-19-14-20(24(25,26)27)6-2-17(19)5-9-22(35)32-10-12-33(13-11-32)23(36)18-3-7-21(8-4-18)39(28,37)38/h2-4,6-8,14H,5,9-13,15H2,1H3,(H2,28,37,38)
InChIKeyUTICIZWBNOHDIF-UHFFFAOYSA-N
MW565.58 g/mol
LogP1.61
Rot. Bonds7

About 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide

4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 135330983) has the molecular formula C24H26F3N7O4S and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID135330983
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.58 g/mol
Exact Mass565.17
IUPAC Name4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C24H26F3N7O4S/c1-16-29-31-34(30-16)15-19-14-20(24(25,26)27)6-2-17(19)5-9-22(35)32-10-12-33(13-11-32)23(36)18-3-7-21(8-4-18)39(28,37)38/h2-4,6-8,14H,5,9-13,15H2,1H3,(H2,28,37,38)
InChIKeyUTICIZWBNOHDIF-UHFFFAOYSA-N
XLogP1.61
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide (CID 135330983) is 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1.
What is the InChIKey of 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is UTICIZWBNOHDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O4S/c1-16-29-31-34(30-16)15-19-14-20(24(25,26)27)6-2-17(19)5-9-22(35)32-10-12-33(13-11-32)23(36)18-3-7-21(8-4-18)39(28,37)38/h2-4,6-8,14H,5,9-13,15H2,1H3,(H2,28,37,38).
What are the key properties of 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide?
4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 565.58 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 135330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).