N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C22H33N5O5S3 — CID 59675317

IUPACN-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)c1
InChIInChI=1S/C22H33N5O5S3/c1-12(2)14-9-16(32-10-14)17(13(3)4)24-20-19(25-34(29)26-20)23-15-11-33-21(18(15)28)35(30,31)27(8)22(5,6)7/h9-13,17,28H,1-8H3,(H,23,25)(H,24,26)/t17-,34?/m1/s1
InChIKeyRLVKQACSMJJWPH-DZKOEQQVSA-N
MW543.74 g/mol
LogP4.38
Rot. Bonds7

About N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 59675317) has the molecular formula C22H33N5O5S3 and a molecular weight of 543.74 g/mol. Its IUPAC name is N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
PubChem CID59675317
Molecular FormulaC22H33N5O5S3
Molecular Weight543.74 g/mol
Exact Mass543.16
IUPAC NameN-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
SMILESCC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)c1
InChIInChI=1S/C22H33N5O5S3/c1-12(2)14-9-16(32-10-14)17(13(3)4)24-20-19(25-34(29)26-20)23-15-11-33-21(18(15)28)35(30,31)27(8)22(5,6)7/h9-13,17,28H,1-8H3,(H,23,25)(H,24,26)/t17-,34?/m1/s1
InChIKeyRLVKQACSMJJWPH-DZKOEQQVSA-N
XLogP4.38
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.74
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 59675317) is N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)N(C)C(C)(C)C)c2O)C(C)C)c1.
What is the InChIKey of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
The InChIKey is RLVKQACSMJJWPH-DZKOEQQVSA-N. The full InChI is InChI=1S/C22H33N5O5S3/c1-12(2)14-9-16(32-10-14)17(13(3)4)24-20-19(25-34(29)26-20)23-15-11-33-21(18(15)28)35(30,31)27(8)22(5,6)7/h9-13,17,28H,1-8H3,(H,23,25)(H,24,26)/t17-,34?/m1/s1.
What are the key properties of N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?
N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 543.74 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-hydroxy-N-methyl-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 59675317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).