N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

C21H21ClN2O5S2 — CID 154666195

IUPACN-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(OCCC4(O)COC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O5S2/c1-31(26,27)24-16-2-3-17(18(22)10-16)19-8-15(11-30-19)14-4-6-23-20(9-14)29-7-5-21(25)12-28-13-21/h2-4,6,8-11,24-25H,5,7,12-13H2,1H3
InChIKeyAMNRWTRDWMXFAR-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.03
Rot. Bonds8

About N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide

N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 154666195) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID154666195
Molecular FormulaC21H21ClN2O5S2
Molecular Weight481.00 g/mol
Exact Mass480.06
IUPAC NameN-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(OCCC4(O)COC4)c3)cs2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O5S2/c1-31(26,27)24-16-2-3-17(18(22)10-16)19-8-15(11-30-19)14-4-6-23-20(9-14)29-7-5-21(25)12-28-13-21/h2-4,6,8-11,24-25H,5,7,12-13H2,1H3
InChIKeyAMNRWTRDWMXFAR-UHFFFAOYSA-N
XLogP4.03
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[4-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 155040725
N-[3-chloro-4-[4-[2-(1,2-dihydroxy-2-methylpropyl)-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide
CID 154666153
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] (2R)-2-amino-3-methylbutanoate
CID 162781923
[2-[4-[5-[2-chloro-4-(propan-2-ylsulfamoylamino)phenyl]thiophen-3-yl]-2-pyridinyl]-2-methylpropyl] 2-aminobutanoate
CID 162781929
propan-2-yl N-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]carbamate
CID 154666112
1,4-dioxan-2-ylmethyl (E)-3-[5-[2-chloro-4-(methanesulfonamido)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
CID 154666092
1-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 115452464
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
cyclopropyl 2-[3-chloro-4-[4-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]thiophen-2-yl]phenyl]acetate
CID 163919104
N-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]methanesulfonamide
CID 39814969
N-[3-[(4-bromothiophen-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 43708393
N-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methanesulfonamide
CID 46191486

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide (CID 154666195) is N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cc(-c3ccnc(OCCC4(O)COC4)c3)cs2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is AMNRWTRDWMXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c1-31(26,27)24-16-2-3-17(18(22)10-16)19-8-15(11-30-19)14-4-6-23-20(9-14)29-7-5-21(25)12-28-13-21/h2-4,6,8-11,24-25H,5,7,12-13H2,1H3.
What are the key properties of N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 481.00 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[2-[2-(3-hydroxyoxetan-3-yl)ethoxy]-4-pyridinyl]thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 154666195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).