N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide

C21H21ClN2O6S2 — CID 68570025

IUPACN-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2C(O)c2cccs2)cc1OC
InChIInChI=1S/C21H21ClN2O6S2/c1-29-17-8-6-14(11-18(17)30-2)32(27,28)23-12-20(25)24-16-7-5-13(22)10-15(16)21(26)19-4-3-9-31-19/h3-11,21,23,26H,12H2,1-2H3,(H,24,25)
InChIKeyWHQKDXOJOLKBBE-UHFFFAOYSA-N
MW496.99 g/mol
LogP3.42
Rot. Bonds9

About N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide

N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide (PubChem CID 68570025) has the molecular formula C21H21ClN2O6S2 and a molecular weight of 496.99 g/mol. Its IUPAC name is N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide
PubChem CID68570025
Molecular FormulaC21H21ClN2O6S2
Molecular Weight496.99 g/mol
Exact Mass496.05
IUPAC NameN-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2C(O)c2cccs2)cc1OC
InChIInChI=1S/C21H21ClN2O6S2/c1-29-17-8-6-14(11-18(17)30-2)32(27,28)23-12-20(25)24-16-7-5-13(22)10-15(16)21(26)19-4-3-9-31-19/h3-11,21,23,26H,12H2,1-2H3,(H,24,25)
InChIKeyWHQKDXOJOLKBBE-UHFFFAOYSA-N
XLogP3.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-2-[(2,6-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941166
2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941200
2-[4-chloro-2-[(3,5-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941212
2-[4-chloro-2-[(2,4-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941217
2-[4-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941280
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]anilino]acetamide
CID 58941387
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluoro-5-methylphenyl)-hydroxymethyl]anilino]acetamide
CID 58941393
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[(2-fluorophenyl)-hydroxymethyl]anilino]acetamide
CID 58941415
2-[4-chloro-2-[(2,3-difluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]-N-ethylacetamide
CID 58941417
2-[4-chloro-2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941422
2-[4-chloro-2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-N-(3,4-dimethoxyphenyl)sulfonylanilino]acetamide
CID 58941449
2-[4-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]anilino]acetamide
CID 58941463

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide (CID 68570025) is N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2C(O)c2cccs2)cc1OC.
What is the InChIKey of N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide?
The InChIKey is WHQKDXOJOLKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S2/c1-29-17-8-6-14(11-18(17)30-2)32(27,28)23-12-20(25)24-16-7-5-13(22)10-15(16)21(26)19-4-3-9-31-19/h3-11,21,23,26H,12H2,1-2H3,(H,24,25).
What are the key properties of N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide?
N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide has a molecular weight of 496.99 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[hydroxy(thiophen-2-yl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 68570025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).