6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole

C24H29ClN4O4S2 — CID 98111895

IUPAC6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C24H29ClN4O4S2/c1-17-4-2-3-13-29(17)35(32,33)21-8-6-20(7-9-21)34(30,31)28-14-11-18(12-15-28)24-26-22-10-5-19(25)16-23(22)27-24/h5-10,16-18H,2-4,11-15H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyHPBNJDVCZOEIEH-KRWDZBQOSA-N
MW537.11 g/mol
LogP4.35
Rot. Bonds5

About 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole

6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 98111895) has the molecular formula C24H29ClN4O4S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
PubChem CID98111895
Molecular FormulaC24H29ClN4O4S2
Molecular Weight537.11 g/mol
Exact Mass536.13
IUPAC Name6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C24H29ClN4O4S2/c1-17-4-2-3-13-29(17)35(32,33)21-8-6-20(7-9-21)34(30,31)28-14-11-18(12-15-28)24-26-22-10-5-19(25)16-23(22)27-24/h5-10,16-18H,2-4,11-15H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyHPBNJDVCZOEIEH-KRWDZBQOSA-N
XLogP4.35
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.11
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole (CID 98111895) is 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole is C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1.
What is the InChIKey of 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is HPBNJDVCZOEIEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2/c1-17-4-2-3-13-29(17)35(32,33)21-8-6-20(7-9-21)34(30,31)28-14-11-18(12-15-28)24-26-22-10-5-19(25)16-23(22)27-24/h5-10,16-18H,2-4,11-15H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole?
6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 537.11 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 98111895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).