4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C21H28ClN3O4S — CID 51889196

About 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 51889196) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
• PubChem CID: 51889196
• Molecular Formula: C21H28ClN3O4S
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.15
• IUPAC Name: 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
• SMILES: C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)ccc2Cl)C1
• InChI: InChI=1S/C21H28ClN3O4S/c1-15-6-4-10-25(14-15)30(27,28)20-12-16(8-9-17(20)22)21(26)23-13-18(24(2)3)19-7-5-11-29-19/h5,7-9,11-12,15,18H,4,6,10,13-14H2,1-3H3,(H,23,26)/t15-,18-/m0/s1
• InChIKey: VXPAFVRYQWSTSR-YJBOKZPZSA-N
• XLogP: 3.39
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The IUPAC name of 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 51889196) is 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The canonical SMILES for 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccco3)N(C)C)ccc2Cl)C1.

What is the InChIKey of 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

The InChIKey is VXPAFVRYQWSTSR-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-15-6-4-10-25(14-15)30(27,28)20-12-16(8-9-17(20)22)21(26)23-13-18(24(2)3)19-7-5-11-29-19/h5,7-9,11-12,15,18H,4,6,10,13-14H2,1-3H3,(H,23,26)/t15-,18-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?

4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 453.99 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 51889196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).