N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine

C22H22N2O5S2 — CID 22091941

IUPACN-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1c(CNCc2cccnc2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-29-22-17(14-24-13-16-6-5-11-23-12-16)9-10-19-21(22)20(15-30(19,25)26)31(27,28)18-7-3-2-4-8-18/h2-12,20,24H,13-15H2,1H3
InChIKeyFCTYLSYWQFQMIT-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.68
Rot. Bonds7

About N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine

N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine (PubChem CID 22091941) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine
PubChem CID22091941
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC NameN-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine
SMILESCOc1c(CNCc2cccnc2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-29-22-17(14-24-13-16-6-5-11-23-12-16)9-10-19-21(22)20(15-30(19,25)26)31(27,28)18-7-3-2-4-8-18/h2-12,20,24H,13-15H2,1H3
InChIKeyFCTYLSYWQFQMIT-UHFFFAOYSA-N
XLogP2.68
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-4-(3-pyridin-3-ylpropoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092091
4-methoxy-3-[4-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide;hydrochloride
CID 70007764
1-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 1075948
N-[3-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
CID 22092491
3-[3-(pyridin-3-ylmethoxy)phenyl]sulfonyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092008
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;oxalic acid
CID 17367682
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 53350927
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 43406252
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092149
3-(benzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092212
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997335
N-tert-butyl-2-[(pyridin-3-ylmethylamino)methyl]benzenesulfonamide
CID 48563030

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine (CID 22091941) is N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine is COc1c(CNCc2cccnc2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is FCTYLSYWQFQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-29-22-17(14-24-13-16-6-5-11-23-12-16)9-10-19-21(22)20(15-30(19,25)26)31(27,28)18-7-3-2-4-8-18/h2-12,20,24H,13-15H2,1H3.
What are the key properties of N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine?
N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 458.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-4-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 22091941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).