N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

C30H34BrF2N3O4S — CID 135155104

IUPACN-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
SMILESCN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C30H34BrF2N3O4S/c1-35(28(29(37)36-16-14-24(34)15-17-36)30(32,33)22-8-10-23(31)11-9-22)41(38,39)27-13-7-20-18-26(12-6-21(20)19-27)40-25-4-2-3-5-25/h6-13,18-19,24-25,28H,2-5,14-17,34H2,1H3
InChIKeyVRPSQGRBFXOCAJ-UHFFFAOYSA-N
MW650.59 g/mol
LogP5.65
Rot. Bonds8

About N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 135155104) has the molecular formula C30H34BrF2N3O4S and a molecular weight of 650.59 g/mol. Its IUPAC name is N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
PubChem CID135155104
Molecular FormulaC30H34BrF2N3O4S
Molecular Weight650.59 g/mol
Exact Mass649.14
IUPAC NameN-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
SMILESCN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C30H34BrF2N3O4S/c1-35(28(29(37)36-16-14-24(34)15-17-36)30(32,33)22-8-10-23(31)11-9-22)41(38,39)27-13-7-20-18-26(12-6-21(20)19-27)40-25-4-2-3-5-25/h6-13,18-19,24-25,28H,2-5,14-17,34H2,1H3
InChIKeyVRPSQGRBFXOCAJ-UHFFFAOYSA-N
XLogP5.65
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?
The IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (CID 135155104) is N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is CN(C(C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.
What is the InChIKey of N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?
The InChIKey is VRPSQGRBFXOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrF2N3O4S/c1-35(28(29(37)36-16-14-24(34)15-17-36)30(32,33)22-8-10-23(31)11-9-22)41(38,39)27-13-7-20-18-26(12-6-21(20)19-27)40-25-4-2-3-5-25/h6-13,18-19,24-25,28H,2-5,14-17,34H2,1H3.
What are the key properties of N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide?
N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 650.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 135155104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).