N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide

C23H27N3O3S2 — CID 91800525

IUPACN-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(CN(C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1
InChIInChI=1S/C23H27N3O3S2/c1-26(15-17-10-12-24-13-11-17)16-18-6-7-21(29-2)20(14-18)22-8-9-23(30-22)31(27,28)25-19-4-3-5-19/h6-14,19,25H,3-5,15-16H2,1-2H3
InChIKeySPPHPPMRHOBINH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.28
Rot. Bonds9

About N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide

N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 91800525) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide
PubChem CID91800525
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide
SMILESCOc1ccc(CN(C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1
InChIInChI=1S/C23H27N3O3S2/c1-26(15-17-10-12-24-13-11-17)16-18-6-7-21(29-2)20(14-18)22-8-9-23(30-22)31(27,28)25-19-4-3-5-19/h6-14,19,25H,3-5,15-16H2,1-2H3
InChIKeySPPHPPMRHOBINH-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide (CID 91800525) is N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide is COc1ccc(CN(C)Cc2ccncc2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1.
What is the InChIKey of N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is SPPHPPMRHOBINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-26(15-17-10-12-24-13-11-17)16-18-6-7-21(29-2)20(14-18)22-8-9-23(30-22)31(27,28)25-19-4-3-5-19/h6-14,19,25H,3-5,15-16H2,1-2H3.
What are the key properties of N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide?
N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 457.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[2-methoxy-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 91800525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).