N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C30H34BrF2N3O4S — CID 135155101

IUPACN-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNCC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1
InChIInChI=1S/C30H34BrF2N3O4S/c31-24-9-7-23(8-10-24)30(32,33)28(29(37)36-15-13-20(19-34)14-16-36)35-41(38,39)27-12-6-21-17-26(11-5-22(21)18-27)40-25-3-1-2-4-25/h5-12,17-18,20,25,28,35H,1-4,13-16,19,34H2/t28-/m0/s1
InChIKeyLCNLNAJTSLDTCU-NDEPHWFRSA-N
MW650.59 g/mol
LogP5.56
Rot. Bonds9

About N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135155101) has the molecular formula C30H34BrF2N3O4S and a molecular weight of 650.59 g/mol. Its IUPAC name is N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID135155101
Molecular FormulaC30H34BrF2N3O4S
Molecular Weight650.59 g/mol
Exact Mass649.14
IUPAC NameN-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNCC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1
InChIInChI=1S/C30H34BrF2N3O4S/c31-24-9-7-23(8-10-24)30(32,33)28(29(37)36-15-13-20(19-34)14-16-36)35-41(38,39)27-12-6-21-17-26(11-5-22(21)18-27)40-25-3-1-2-4-25/h5-12,17-18,20,25,28,35H,1-4,13-16,19,34H2/t28-/m0/s1
InChIKeyLCNLNAJTSLDTCU-NDEPHWFRSA-N
XLogP5.56
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135155101) is N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NCC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is LCNLNAJTSLDTCU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34BrF2N3O4S/c31-24-9-7-23(8-10-24)30(32,33)28(29(37)36-15-13-20(19-34)14-16-36)35-41(38,39)27-12-6-21-17-26(11-5-22(21)18-27)40-25-3-1-2-4-25/h5-12,17-18,20,25,28,35H,1-4,13-16,19,34H2/t28-/m0/s1.
What are the key properties of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 650.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).