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

C29H32BrF2N3O4S — CID 135155097

IUPACN-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2
InChIKeyMMNSGUFZQYSBHT-UHFFFAOYSA-N
MW636.56 g/mol
LogP5.31
Rot. Bonds8

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

N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 135155097) has the molecular formula C29H32BrF2N3O4S and a molecular weight of 636.56 g/mol. Its IUPAC name is N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID135155097
Molecular FormulaC29H32BrF2N3O4S
Molecular Weight636.56 g/mol
Exact Mass635.13
IUPAC NameN-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESNC1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1
InChIInChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2
InChIKeyMMNSGUFZQYSBHT-UHFFFAOYSA-N
XLogP5.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 135155097) is N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.
What is the InChIKey of N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is MMNSGUFZQYSBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrF2N3O4S/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2.
What are the key properties of N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 636.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).