N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide

C22H21N5O2S — CID 123162649

IUPACN-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-17-7-9-19(10-8-17)16-27(15-18-5-3-2-4-6-18)30(28,29)21-13-11-20(12-14-21)22-23-25-26-24-22/h2-14H,15-16H2,1H3,(H,23,24,25,26)
InChIKeyVHUAHCDPFWVUCN-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.57
Rot. Bonds7

About N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide

N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 123162649) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID123162649
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-17-7-9-19(10-8-17)16-27(15-18-5-3-2-4-6-18)30(28,29)21-13-11-20(12-14-21)22-23-25-26-24-22/h2-14H,15-16H2,1H3,(H,23,24,25,26)
InChIKeyVHUAHCDPFWVUCN-UHFFFAOYSA-N
XLogP3.57
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-4-chloro-2-fluoro-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 66930484
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
4-cyano-N-(pyridin-2-ylmethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 46891424
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
4-chloro-N-(2-pyridin-2-ylethyl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]benzenesulfonamide
CID 58128995
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
CID 134877201

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide (CID 123162649) is N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide is Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is VHUAHCDPFWVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-17-7-9-19(10-8-17)16-27(15-18-5-3-2-4-6-18)30(28,29)21-13-11-20(12-14-21)22-23-25-26-24-22/h2-14H,15-16H2,1H3,(H,23,24,25,26).
What are the key properties of N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide?
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 123162649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).