2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide

C21H23ClN4O5S2 — CID 100797085

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 100797085) has the molecular formula C21H23ClN4O5S2 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
• PubChem CID: 100797085
• Molecular Formula: C21H23ClN4O5S2
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)c2)cs1
• InChI: InChI=1S/C21H23ClN4O5S2/c1-23-21-25-17(12-32-21)13-5-7-19(31-4)16(9-13)24-20(27)11-26(2)33(28,29)14-6-8-18(30-3)15(22)10-14/h5-10,12H,11H2,1-4H3,(H,23,25)(H,24,27)
• InChIKey: ZZJCTEPDWANMME-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide (CID 100797085) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide.

What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide is CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)c2)cs1.

What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

The InChIKey is ZZJCTEPDWANMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S2/c1-23-21-25-17(12-32-21)13-5-7-19(31-4)16(9-13)24-20(27)11-26(2)33(28,29)14-6-8-18(30-3)15(22)10-14/h5-10,12H,11H2,1-4H3,(H,23,25)(H,24,27).

What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide?

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 511.03 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 100797085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).