4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide

C16H24Br2N2O2S2 — CID 69421252

IUPAC4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1
InChIInChI=1S/C16H24Br2N2O2S2/c1-11-5-7-20(8-6-11)13-4-3-12(9-13)19(2)24(21,22)15-10-14(17)16(18)23-15/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRPEBVRSSCAKZKX-OLZOCXBDSA-N
MW500.32 g/mol
LogP4.55
Rot. Bonds4

About 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide

4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide (PubChem CID 69421252) has the molecular formula C16H24Br2N2O2S2 and a molecular weight of 500.32 g/mol. Its IUPAC name is 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
PubChem CID69421252
Molecular FormulaC16H24Br2N2O2S2
Molecular Weight500.32 g/mol
Exact Mass497.96
IUPAC Name4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1
InChIInChI=1S/C16H24Br2N2O2S2/c1-11-5-7-20(8-6-11)13-4-3-12(9-13)19(2)24(21,22)15-10-14(17)16(18)23-15/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyRPEBVRSSCAKZKX-OLZOCXBDSA-N
XLogP4.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide (CID 69421252) is 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide is CC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1.
What is the InChIKey of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide?
The InChIKey is RPEBVRSSCAKZKX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24Br2N2O2S2/c1-11-5-7-20(8-6-11)13-4-3-12(9-13)19(2)24(21,22)15-10-14(17)16(18)23-15/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide?
4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide has a molecular weight of 500.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide is sourced from PubChem (CID 69421252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).