4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide

C19H21Cl2N5O2S — CID 174233072

IUPAC4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(c2nn[nH]n2)C(C)c2c(Cl)ccc(C)c2C)ccc1Cl
InChIInChI=1S/C19H21Cl2N5O2S/c1-10-5-7-16(21)17(12(10)3)13(4)18(19-22-25-26-23-19)24-29(27,28)14-6-8-15(20)11(2)9-14/h5-9,13,18,24H,1-4H3,(H,22,23,25,26)
InChIKeyVSISJLFFDUTAEB-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.26
Rot. Bonds6

About 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide

4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide (PubChem CID 174233072) has the molecular formula C19H21Cl2N5O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide
PubChem CID174233072
Molecular FormulaC19H21Cl2N5O2S
Molecular Weight454.38 g/mol
Exact Mass453.08
IUPAC Name4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(c2nn[nH]n2)C(C)c2c(Cl)ccc(C)c2C)ccc1Cl
InChIInChI=1S/C19H21Cl2N5O2S/c1-10-5-7-16(21)17(12(10)3)13(4)18(19-22-25-26-23-19)24-29(27,28)14-6-8-15(20)11(2)9-14/h5-9,13,18,24H,1-4H3,(H,22,23,25,26)
InChIKeyVSISJLFFDUTAEB-UHFFFAOYSA-N
XLogP4.26
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 171580472
4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
CID 174233114
4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 164916689
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
CID 171580476
4-chloro-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 39845241
4-(aminomethyl)-3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106919313
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
5-(aminomethyl)-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051320
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
4-amino-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 55207573

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide (CID 174233072) is 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(c2nn[nH]n2)C(C)c2c(Cl)ccc(C)c2C)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide?
The InChIKey is VSISJLFFDUTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2S/c1-10-5-7-16(21)17(12(10)3)13(4)18(19-22-25-26-23-19)24-29(27,28)14-6-8-15(20)11(2)9-14/h5-9,13,18,24H,1-4H3,(H,22,23,25,26).
What are the key properties of 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide?
4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide has a molecular weight of 454.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 174233072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).