N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide

C21H23N5O5S — CID 1439526

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1
InChIInChI=1S/C21H23N5O5S/c1-15-9-18(5-6-19(15)26-13-22-23-24-26)32(27,28)25(12-17-3-2-8-29-17)11-16-4-7-20-21(10-16)31-14-30-20/h4-7,9-10,13,17H,2-3,8,11-12,14H2,1H3/t17-/m0/s1
InChIKeySYKOOGYPCBVZBJ-KRWDZBQOSA-N
MW457.51 g/mol
LogP2.07
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide (PubChem CID 1439526) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
PubChem CID1439526
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1
InChIInChI=1S/C21H23N5O5S/c1-15-9-18(5-6-19(15)26-13-22-23-24-26)32(27,28)25(12-17-3-2-8-29-17)11-16-4-7-20-21(10-16)31-14-30-20/h4-7,9-10,13,17H,2-3,8,11-12,14H2,1H3/t17-/m0/s1
InChIKeySYKOOGYPCBVZBJ-KRWDZBQOSA-N
XLogP2.07
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)benzenesulfonamide
CID 3189971
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1442051
N-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177052
N-(2,6-dimethylphenyl)-2-[[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 25409293
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177054
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methyl-4-(tetrazol-1-yl)benzenesulfonamide
CID 1177024
3-methyl-N-(oxolan-2-ylmethyl)-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 55735949
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 131951084
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818630
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 16677331

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide (CID 1439526) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C[C@@H]2CCCO2)ccc1-n1cnnn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide?
The InChIKey is SYKOOGYPCBVZBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-15-9-18(5-6-19(15)26-13-22-23-24-26)32(27,28)25(12-17-3-2-8-29-17)11-16-4-7-20-21(10-16)31-14-30-20/h4-7,9-10,13,17H,2-3,8,11-12,14H2,1H3/t17-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide has a molecular weight of 457.51 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4-(tetrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 1439526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).