3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C18H18N8O5S2 — CID 135149629

IUPAC3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)C4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2o1
InChIInChI=1S/C18H18N8O5S2/c19-18-22-15-11(2-1-3-12(15)31-18)10-4-5-13(32(27,28)9-6-7-21-8-9)16(33(20,29)30)14(10)17-23-25-26-24-17/h1-5,9,21H,6-8H2,(H2,19,22)(H2,20,29,30)(H,23,24,25,26)
InChIKeyZQLHTDACROVPSB-UHFFFAOYSA-N
MW490.53 g/mol
LogP0.04
Rot. Bonds5

About 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149629) has the molecular formula C18H18N8O5S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149629
Molecular FormulaC18H18N8O5S2
Molecular Weight490.53 g/mol
Exact Mass490.08
IUPAC Name3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)C4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2o1
InChIInChI=1S/C18H18N8O5S2/c19-18-22-15-11(2-1-3-12(15)31-18)10-4-5-13(32(27,28)9-6-7-21-8-9)16(33(20,29)30)14(10)17-23-25-26-24-17/h1-5,9,21H,6-8H2,(H2,19,22)(H2,20,29,30)(H,23,24,25,26)
InChIKeyZQLHTDACROVPSB-UHFFFAOYSA-N
XLogP0.04
TPSA212.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
CID 145220005
4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135149999
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
6-(azetidin-3-ylsulfonyl)-3-(1-methylindazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149883
6-(azetidin-3-ylsulfonyl)-3-(1,1-dihydroxy-3-oxo-1,2-benzothiazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149718
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 159946543
6-(azetidin-3-ylsulfonyl)-3-(oxan-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149752
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149657
8-[4-(azetidin-3-ylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 135150057
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149629) is 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)C4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2o1.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZQLHTDACROVPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O5S2/c19-18-22-15-11(2-1-3-12(15)31-18)10-4-5-13(32(27,28)9-6-7-21-8-9)16(33(20,29)30)14(10)17-23-25-26-24-17/h1-5,9,21H,6-8H2,(H2,19,22)(H2,20,29,30)(H,23,24,25,26).
What are the key properties of 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 490.53 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).