N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide

C21H29N5O5S3 — CID 173479053

About N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide

N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 173479053) has the molecular formula C21H29N5O5S3 and a molecular weight of 527.69 g/mol. Its IUPAC name is N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 173479053
• Molecular Formula: C21H29N5O5S3
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)c1
• InChI: InChI=1S/C21H29N5O5S3/c1-11(2)13-8-16(31-9-13)17(12(3)4)23-20-19(24-33(28)25-20)22-15-10-32-21(18(15)27)34(29,30)26(5)14-6-7-14/h8-12,14,17,27H,6-7H2,1-5H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1
• InChIKey: SDNLFZAKMIOKEB-VAEGFVRCSA-N
• XLogP: 4.45
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide (CID 173479053) is N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide is CC(C)c1coc([C@H](/N=c2\[nH][s+]([O-])nc2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)C)c1.

What is the InChIKey of N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is SDNLFZAKMIOKEB-VAEGFVRCSA-N. The full InChI is InChI=1S/C21H29N5O5S3/c1-11(2)13-8-16(31-9-13)17(12(3)4)23-20-19(24-33(28)25-20)22-15-10-32-21(18(15)27)34(29,30)26(5)14-6-7-14/h8-12,14,17,27H,6-7H2,1-5H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1.

What are the key properties of N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide?

N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 527.69 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-hydroxy-N-methyl-4-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 173479053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).