4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide

C19H21ClN6O3S — CID 55988428

IUPAC4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NCc1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClN6O3S/c1-3-10-21-19(27)16-9-4-13(20)11-17(16)22-12-18-23-24-25-26(18)14-5-7-15(8-6-14)30(2,28)29/h4-9,11,22H,3,10,12H2,1-2H3,(H,21,27)
InChIKeyQZILNEMFSPUDJX-UHFFFAOYSA-N
MW448.94 g/mol
LogP2.47
Rot. Bonds8

About 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide

4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide (PubChem CID 55988428) has the molecular formula C19H21ClN6O3S and a molecular weight of 448.94 g/mol. Its IUPAC name is 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide
PubChem CID55988428
Molecular FormulaC19H21ClN6O3S
Molecular Weight448.94 g/mol
Exact Mass448.11
IUPAC Name4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NCc1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H21ClN6O3S/c1-3-10-21-19(27)16-9-4-13(20)11-17(16)22-12-18-23-24-25-26(18)14-5-7-15(8-6-14)30(2,28)29/h4-9,11,22H,3,10,12H2,1-2H3,(H,21,27)
InChIKeyQZILNEMFSPUDJX-UHFFFAOYSA-N
XLogP2.47
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide?
The IUPAC name of 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide (CID 55988428) is 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide.
What is the SMILES notation for 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide?
The canonical SMILES for 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(Cl)cc1NCc1nnnn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide?
The InChIKey is QZILNEMFSPUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3S/c1-3-10-21-19(27)16-9-4-13(20)11-17(16)22-12-18-23-24-25-26(18)14-5-7-15(8-6-14)30(2,28)29/h4-9,11,22H,3,10,12H2,1-2H3,(H,21,27).
What are the key properties of 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide?
4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide has a molecular weight of 448.94 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylamino]-N-propylbenzamide is sourced from PubChem (CID 55988428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).