(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine

About (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine

(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine (PubChem CID 59772545) has the molecular formula C31H39ClN8O3S and a molecular weight of 639.23 g/mol. Its IUPAC name is (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name	(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
PubChem CID	59772545
Molecular Formula	C31H39ClN8O3S
Molecular Weight	639.23 g/mol
Exact Mass	638.26
IUPAC Name	(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine
SMILES	CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#CC(C)(C)NS(N)(=O)=O)cc2)CC1
InChI	InChI=1S/C31H39ClN8O3S/c1-4-25-21-39(29-27(32)19-24(20-36-29)28-34-13-14-35-28)17-18-40(25)26-10-15-38(16-11-26)30(41)23-7-5-22(6-8-23)9-12-31(2,3)37-44(33,42)43/h5-8,13-14,19-20,25-26,37H,4,10-11,15-18,21H2,1-3H3,(H,34,35)(H2,33,42,43)/t25-/m0/s1
InChIKey	XIPLQFZNVBCZTD-VWLOTQADSA-N
XLogP	3.25
TPSA	140.55 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.23
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine?

The IUPAC name of (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine (CID 59772545) is (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine.

What is the SMILES notation for (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine?

The canonical SMILES for (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#CC(C)(C)NS(N)(=O)=O)cc2)CC1.

What is the InChIKey of (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine?

The InChIKey is XIPLQFZNVBCZTD-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39ClN8O3S/c1-4-25-21-39(29-27(32)19-24(20-36-29)28-34-13-14-35-28)17-18-40(25)26-10-15-38(16-11-26)30(41)23-7-5-22(6-8-23)9-12-31(2,3)37-44(33,42)43/h5-8,13-14,19-20,25-26,37H,4,10-11,15-18,21H2,1-3H3,(H,34,35)(H2,33,42,43)/t25-/m0/s1.

What are the key properties of (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine?

(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine has a molecular weight of 639.23 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethyl-1-[1-[4-[3-methyl-3-(sulfamoylamino)but-1-ynyl]benzoyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 59772545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).