2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide

C14H18ClN5O5S2 — CID 170946096

IUPAC2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)N(C)c2nnnn2C)c1Cl
InChIInChI=1S/C14H18ClN5O5S2/c1-8(2)27(24,25)12-10(26(5,22)23)7-6-9(11(12)15)13(21)19(3)14-16-17-18-20(14)4/h6-8H,1-5H3
InChIKeyRIEHZDDCISXWNR-UHFFFAOYSA-N
MW435.92 g/mol
LogP0.73
Rot. Bonds5

About 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide

2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide (PubChem CID 170946096) has the molecular formula C14H18ClN5O5S2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide
PubChem CID170946096
Molecular FormulaC14H18ClN5O5S2
Molecular Weight435.92 g/mol
Exact Mass435.04
IUPAC Name2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)N(C)c2nnnn2C)c1Cl
InChIInChI=1S/C14H18ClN5O5S2/c1-8(2)27(24,25)12-10(26(5,22)23)7-6-9(11(12)15)13(21)19(3)14-16-17-18-20(14)4/h6-8H,1-5H3
InChIKeyRIEHZDDCISXWNR-UHFFFAOYSA-N
XLogP0.73
TPSA132.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide (CID 170946096) is 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)c1c(S(C)(=O)=O)ccc(C(=O)N(C)c2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide?
The InChIKey is RIEHZDDCISXWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O5S2/c1-8(2)27(24,25)12-10(26(5,22)23)7-6-9(11(12)15)13(21)19(3)14-16-17-18-20(14)4/h6-8H,1-5H3.
What are the key properties of 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide?
2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide has a molecular weight of 435.92 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-methylsulfonyl-N-(1-methyltetrazol-5-yl)-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 170946096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).