N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

C18H26N4O3S2 — CID 95094193

IUPACN-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1
InChIInChI=1S/C18H26N4O3S2/c1-5-12(2)20-27(24,25)14-10-15(21(4)11-14)17-19-13(3)16(26-17)18(23)22-8-6-7-9-22/h10-12,20H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyXXPLSJLQTPPHBB-GFCCVEGCSA-N
MW410.57 g/mol
LogP2.77
Rot. Bonds6

About N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide

N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (PubChem CID 95094193) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
PubChem CID95094193
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC NameN-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1
InChIInChI=1S/C18H26N4O3S2/c1-5-12(2)20-27(24,25)14-10-15(21(4)11-14)17-19-13(3)16(26-17)18(23)22-8-6-7-9-22/h10-12,20H,5-9H2,1-4H3/t12-/m1/s1
InChIKeyXXPLSJLQTPPHBB-GFCCVEGCSA-N
XLogP2.77
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide (CID 95094193) is N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is CC[C@@H](C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
The InChIKey is XXPLSJLQTPPHBB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-5-12(2)20-27(24,25)14-10-15(21(4)11-14)17-19-13(3)16(26-17)18(23)22-8-6-7-9-22/h10-12,20H,5-9H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide?
N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide has a molecular weight of 410.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide is sourced from PubChem (CID 95094193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).