N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C19H24N4O3S3 — CID 92692984

IUPACN-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCC[C@@H](C)N(CCNS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)Cc1cccs1
InChIInChI=1S/C19H24N4O3S3/c1-3-14(2)23(13-15-5-4-12-27-15)11-10-20-29(25,26)19-9-7-17(28-19)16-6-8-18(24)22-21-16/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyQNFQCJRFTHEHLW-CQSZACIVSA-N
MW452.63 g/mol
LogP3.14
Rot. Bonds10

About N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 92692984) has the molecular formula C19H24N4O3S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID92692984
Molecular FormulaC19H24N4O3S3
Molecular Weight452.63 g/mol
Exact Mass452.10
IUPAC NameN-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCC[C@@H](C)N(CCNS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)Cc1cccs1
InChIInChI=1S/C19H24N4O3S3/c1-3-14(2)23(13-15-5-4-12-27-15)11-10-20-29(25,26)19-9-7-17(28-19)16-6-8-18(24)22-21-16/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyQNFQCJRFTHEHLW-CQSZACIVSA-N
XLogP3.14
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 92692984) is N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is CC[C@@H](C)N(CCNS(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)Cc1cccs1.
What is the InChIKey of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is QNFQCJRFTHEHLW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4O3S3/c1-3-14(2)23(13-15-5-4-12-27-15)11-10-20-29(25,26)19-9-7-17(28-19)16-6-8-18(24)22-21-16/h4-9,12,14,20H,3,10-11,13H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 452.63 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 92692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).