N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C29H32ClF2N3O4S — CID 135155177

IUPACN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H32ClF2N3O4S/c30-22-9-7-21(8-10-22)29(31,32)27(28(36)35-15-13-23(33)14-16-35)34-40(37,38)26-12-6-19-17-25(11-5-20(19)18-26)39-24-3-1-2-4-24/h5-12,17-18,23-24,27,34H,1-4,13-16,33H2/t27-/m1/s1
InChIKeyZHPFIJXHTLMNTF-HHHXNRCGSA-N
MW592.11 g/mol
LogP5.20
Rot. Bonds8

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135155177) has the molecular formula C29H32ClF2N3O4S and a molecular weight of 592.11 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID135155177
Molecular FormulaC29H32ClF2N3O4S
Molecular Weight592.11 g/mol
Exact Mass591.18
IUPAC NameN-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H32ClF2N3O4S/c30-22-9-7-21(8-10-22)29(31,32)27(28(36)35-15-13-23(33)14-16-35)34-40(37,38)26-12-6-19-17-25(11-5-20(19)18-26)39-24-3-1-2-4-24/h5-12,17-18,23-24,27,34H,1-4,13-16,33H2/t27-/m1/s1
InChIKeyZHPFIJXHTLMNTF-HHHXNRCGSA-N
XLogP5.20
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.11
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135155177) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is ZHPFIJXHTLMNTF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32ClF2N3O4S/c30-22-9-7-21(8-10-22)29(31,32)27(28(36)35-15-13-23(33)14-16-35)34-40(37,38)26-12-6-19-17-25(11-5-20(19)18-26)39-24-3-1-2-4-24/h5-12,17-18,23-24,27,34H,1-4,13-16,33H2/t27-/m1/s1.
What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 592.11 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).