N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide

C26H37Cl2N5O3S — CID 148799423

About N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 148799423) has the molecular formula C26H37Cl2N5O3S and a molecular weight of 570.59 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 148799423
• Molecular Formula: C26H37Cl2N5O3S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2OC)CC1
• InChI: InChI=1S/C26H37Cl2N5O3S/c1-4-5-23-18-32(26-24(28)15-21(16-29-26)30-37(3,34)35)12-13-33(23)22-8-10-31(11-9-22)17-19-6-7-20(27)14-25(19)36-2/h6-7,14-16,22-23,30H,4-5,8-13,17-18H2,1-3H3/t23-/m0/s1
• InChIKey: ONSSVXTWQBATKN-QHCPKHFHSA-N
• XLogP: 4.72
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide (CID 148799423) is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide is CCC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2OC)CC1.

What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is ONSSVXTWQBATKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37Cl2N5O3S/c1-4-5-23-18-32(26-24(28)15-21(16-29-26)30-37(3,34)35)12-13-33(23)22-8-10-31(11-9-22)17-19-6-7-20(27)14-25(19)36-2/h6-7,14-16,22-23,30H,4-5,8-13,17-18H2,1-3H3/t23-/m0/s1.

What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide?

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 570.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 148799423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).