N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide

C30H32FN5O4S — CID 71110605

IUPACN-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C30H32FN5O4S/c31-22-9-12-26-27(18-22)34-29(33-26)21-8-13-28(32-19-21)36-16-14-24(15-17-36)40-23-10-6-20(7-11-23)30(37)35-41(38,39)25-4-2-1-3-5-25/h1-5,8-9,12-13,18-20,23-24H,6-7,10-11,14-17H2,(H,33,34)(H,35,37)
InChIKeyNEWZNOMHMHYEPW-UHFFFAOYSA-N
MW577.68 g/mol
LogP4.81
Rot. Bonds7

About N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide

N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide (PubChem CID 71110605) has the molecular formula C30H32FN5O4S and a molecular weight of 577.68 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide
PubChem CID71110605
Molecular FormulaC30H32FN5O4S
Molecular Weight577.68 g/mol
Exact Mass577.22
IUPAC NameN-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)C1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)CC1
InChIInChI=1S/C30H32FN5O4S/c31-22-9-12-26-27(18-22)34-29(33-26)21-8-13-28(32-19-21)36-16-14-24(15-17-36)40-23-10-6-20(7-11-23)30(37)35-41(38,39)25-4-2-1-3-5-25/h1-5,8-9,12-13,18-20,23-24H,6-7,10-11,14-17H2,(H,33,34)(H,35,37)
InChIKeyNEWZNOMHMHYEPW-UHFFFAOYSA-N
XLogP4.81
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide (CID 71110605) is N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide is O=C(NS(=O)(=O)c1ccccc1)C1CCC(OC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)CC1.
What is the InChIKey of N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide?
The InChIKey is NEWZNOMHMHYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4S/c31-22-9-12-26-27(18-22)34-29(33-26)21-8-13-28(32-19-21)36-16-14-24(15-17-36)40-23-10-6-20(7-11-23)30(37)35-41(38,39)25-4-2-1-3-5-25/h1-5,8-9,12-13,18-20,23-24H,6-7,10-11,14-17H2,(H,33,34)(H,35,37).
What are the key properties of N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide?
N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 71110605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).