N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C19H19ClN6O3S — CID 22579926

IUPACN-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19ClN6O3S/c20-15-5-7-16(8-6-15)26-18(22-23-24-26)13-21-19(27)14-3-9-17(10-4-14)30(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27)
InChIKeyLZEXNVPZROWNKC-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.03
Rot. Bonds6

About N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 22579926) has the molecular formula C19H19ClN6O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID22579926
Molecular FormulaC19H19ClN6O3S
Molecular Weight446.92 g/mol
Exact Mass446.09
IUPAC NameN-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19ClN6O3S/c20-15-5-7-16(8-6-15)26-18(22-23-24-26)13-21-19(27)14-3-9-17(10-4-14)30(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27)
InChIKeyLZEXNVPZROWNKC-UHFFFAOYSA-N
XLogP2.03
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 22579926) is N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LZEXNVPZROWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3S/c20-15-5-7-16(8-6-15)26-18(22-23-24-26)13-21-19(27)14-3-9-17(10-4-14)30(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27).
What are the key properties of N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 446.92 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 22579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).