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

C16H25Br2ClN2O2S2 — CID 69422407

IUPAC4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1.Cl
InChIInChI=1S/C16H24Br2N2O2S2.ClH/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;1H/t12-,13+;/m1./s1
InChIKeyPSORDYFLIKVSPA-KZCZEQIWSA-N
MW536.78 g/mol
LogP4.97
Rot. Bonds4

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

4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 69422407) has the molecular formula C16H25Br2ClN2O2S2 and a molecular weight of 536.78 g/mol. Its IUPAC name is 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID69422407
Molecular FormulaC16H25Br2ClN2O2S2
Molecular Weight536.78 g/mol
Exact Mass533.94
IUPAC Name4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1.Cl
InChIInChI=1S/C16H24Br2N2O2S2.ClH/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;1H/t12-,13+;/m1./s1
InChIKeyPSORDYFLIKVSPA-KZCZEQIWSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.78
LogP ≤ 54.97
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;hydrochloride?
The IUPAC name of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride (CID 69422407) is 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride is CC1CCN([C@H]2CC[C@@H](N(C)S(=O)(=O)c3cc(Br)c(Br)s3)C2)CC1.Cl.
What is the InChIKey of 4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is PSORDYFLIKVSPA-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H24Br2N2O2S2.ClH/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;1H/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;hydrochloride?
4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 536.78 g/mol, XLogP of 4.97, 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;hydrochloride is sourced from PubChem (CID 69422407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).