4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide

C22H18ClNO6S2 — CID 127043211

IUPAC4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1
InChIInChI=1S/C22H18ClNO6S2/c1-29-14-5-3-7-16(11-14)32(27,28)24-22(26)18-12-17(19(23)13-20(18)30-2)21-9-8-15(31-21)6-4-10-25/h3,5,7-9,11-13,25H,10H2,1-2H3,(H,24,26)
InChIKeyKURDTWVOENMPHD-UHFFFAOYSA-N
MW491.97 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide

4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide (PubChem CID 127043211) has the molecular formula C22H18ClNO6S2 and a molecular weight of 491.97 g/mol. Its IUPAC name is 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide
PubChem CID127043211
Molecular FormulaC22H18ClNO6S2
Molecular Weight491.97 g/mol
Exact Mass491.03
IUPAC Name4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1
InChIInChI=1S/C22H18ClNO6S2/c1-29-14-5-3-7-16(11-14)32(27,28)24-22(26)18-12-17(19(23)13-20(18)30-2)21-9-8-15(31-21)6-4-10-25/h3,5,7-9,11-13,25H,10H2,1-2H3,(H,24,26)
InChIKeyKURDTWVOENMPHD-UHFFFAOYSA-N
XLogP3.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-[(3-Methoxyphenyl)sulfonyl]benzamide
CID 121232415
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
CID 127043025
4-chloro-2-methoxy-N-[(E)-2-thiophen-2-ylethenyl]sulfonylbenzamide
CID 16035245
4-chloro-2-methoxy-N-[(E)-2-thiophen-3-ylethenyl]sulfonylbenzamide
CID 16035247
CID 68977008
CID 68977008
CID 68977009
CID 68977009
4-chloro-2-methoxy-N-(2-thiophen-2-ylethenylsulfonyl)benzamide
CID 68977010
4-chloro-2-methoxy-N-(2-thiophen-3-ylethenylsulfonyl)benzamide
CID 68979793
4-chloro-2-methoxybenzamide;(E)-2-thiophen-3-ylethenesulfonic acid
CID 87642370
4-chloro-2-methoxybenzamide;(E)-2-thiophen-2-ylethenesulfonic acid
CID 87642646
sodium;4-chloro-2-methoxy-N-[(E)-2-thiophen-2-ylethenyl]sulfonylbenzamide;hydride
CID 173126009
4-chloro-2-methoxy-N-thiophen-2-ylsulfonylbenzamide
CID 47457586

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The IUPAC name of 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide (CID 127043211) is 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide is COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1.
What is the InChIKey of 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The InChIKey is KURDTWVOENMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6S2/c1-29-14-5-3-7-16(11-14)32(27,28)24-22(26)18-12-17(19(23)13-20(18)30-2)21-9-8-15(31-21)6-4-10-25/h3,5,7-9,11-13,25H,10H2,1-2H3,(H,24,26).
What are the key properties of 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide has a molecular weight of 491.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide is sourced from PubChem (CID 127043211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).