2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol

C16H29Cl2N3O3S — CID 167323376

IUPAC2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
SMILESN[C@H](C1CCN(S(=O)(=O)[C@@H]2CCNC2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C16H29Cl2N3O3S/c17-13-7-12(15(22)8-14(13)18)16(19)10-2-5-21(6-3-10)25(23,24)11-1-4-20-9-11/h10-16,20,22H,1-9,19H2/t11-,12?,13?,14?,15?,16-/m1/s1
InChIKeySZNIMXAUFSJMHG-OVUPMSTQSA-N
MW414.40 g/mol
LogP0.70
Rot. Bonds4

About 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol

2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol (PubChem CID 167323376) has the molecular formula C16H29Cl2N3O3S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol.

Molecular Properties

Compound Name2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
PubChem CID167323376
Molecular FormulaC16H29Cl2N3O3S
Molecular Weight414.40 g/mol
Exact Mass413.13
IUPAC Name2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol
SMILESN[C@H](C1CCN(S(=O)(=O)[C@@H]2CCNC2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C16H29Cl2N3O3S/c17-13-7-12(15(22)8-14(13)18)16(19)10-2-5-21(6-3-10)25(23,24)11-1-4-20-9-11/h10-16,20,22H,1-9,19H2/t11-,12?,13?,14?,15?,16-/m1/s1
InChIKeySZNIMXAUFSJMHG-OVUPMSTQSA-N
XLogP0.70
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The IUPAC name of 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol (CID 167323376) is 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol.
What is the SMILES notation for 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The canonical SMILES for 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol is N[C@H](C1CCN(S(=O)(=O)[C@@H]2CCNC2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
The InChIKey is SZNIMXAUFSJMHG-OVUPMSTQSA-N. The full InChI is InChI=1S/C16H29Cl2N3O3S/c17-13-7-12(15(22)8-14(13)18)16(19)10-2-5-21(6-3-10)25(23,24)11-1-4-20-9-11/h10-16,20,22H,1-9,19H2/t11-,12?,13?,14?,15?,16-/m1/s1.
What are the key properties of 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol?
2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol has a molecular weight of 414.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[1-[(3R)-pyrrolidin-3-yl]sulfonylpiperidin-4-yl]methyl]-4,5-dichlorocyclohexan-1-ol is sourced from PubChem (CID 167323376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).