4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 68592303) has the molecular formula C22H35ClN4O5S and a molecular weight of 503.07 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name	4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
PubChem CID	68592303
Molecular Formula	C22H35ClN4O5S
Molecular Weight	503.07 g/mol
Exact Mass	502.20
IUPAC Name	4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
SMILES	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC2CCN(S(C)(=O)=O)CC2)C[C@H]1OC
InChI	InChI=1S/C22H35ClN4O5S/c1-31-20-13-18(24)17(23)12-16(20)22(28)25-19-7-9-26(14-21(19)32-2)8-4-15-5-10-27(11-6-15)33(3,29)30/h12-13,15,19,21H,4-11,14,24H2,1-3H3,(H,25,28)/t19-,21+/m0/s1
InChIKey	ZRFCANOFOUWXRL-PZJWPPBQSA-N
XLogP	1.81
TPSA	114.20 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 68592303) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC2CCN(S(C)(=O)=O)CC2)C[C@H]1OC.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide?

The InChIKey is ZRFCANOFOUWXRL-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H35ClN4O5S/c1-31-20-13-18(24)17(23)12-16(20)22(28)25-19-7-9-26(14-21(19)32-2)8-4-15-5-10-27(11-6-15)33(3,29)30/h12-13,15,19,21H,4-11,14,24H2,1-3H3,(H,25,28)/t19-,21+/m0/s1.

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide?

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 503.07 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 68592303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).