4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C20H23FN9O4S3+ — CID 145214444

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 145214444) has the molecular formula C20H23FN9O4S3+ and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 145214444
• Molecular Formula: C20H23FN9O4S3+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.10
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)NC[C@]4(F)CCC[NH2+]C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C20H22FN9O4S3/c21-20(7-2-8-24-9-20)10-25-37(33,34)14-6-5-11(12-3-1-4-13-16(12)26-19(22)35-13)15(17(14)36(23,31)32)18-27-29-30-28-18/h1,3-6,24-25H,2,7-10H2,(H2,22,26)(H2,23,31,32)(H,27,28,29,30)/p+1/t20-/m0/s1
• InChIKey: RAMOWVBUKZQQDM-FQEVSTJZSA-O
• XLogP: -0.28
• TPSA: 216.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 145214444) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NC[C@]4(F)CCC[NH2+]C4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.

What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is RAMOWVBUKZQQDM-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H22FN9O4S3/c21-20(7-2-8-24-9-20)10-25-37(33,34)14-6-5-11(12-3-1-4-13-16(12)26-19(22)35-13)15(17(14)36(23,31)32)18-27-29-30-28-18/h1,3-6,24-25H,2,7-10H2,(H2,22,26)(H2,23,31,32)(H,27,28,29,30)/p+1/t20-/m0/s1.

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 568.66 g/mol, XLogP of -0.28, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3S)-3-fluoropiperidin-1-ium-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 145214444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).