N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide

C29H32N6O3S — CID 123778350

IUPACN-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc2[nH]c(CNS(=O)(=O)c3ccccc3)nc12)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIInChI=1S/C29H32N6O3S/c36-28(35-19-13-29(14-20-35)11-17-34(18-12-29)22-9-15-30-16-10-22)24-7-4-8-25-27(24)33-26(32-25)21-31-39(37,38)23-5-2-1-3-6-23/h1-10,15-16,31H,11-14,17-21H2,(H,32,33)
InChIKeyYKEVCIDFYLJOCA-UHFFFAOYSA-N
MW544.68 g/mol
LogP3.96
Rot. Bonds6

About N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide

N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide (PubChem CID 123778350) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
PubChem CID123778350
Molecular FormulaC29H32N6O3S
Molecular Weight544.68 g/mol
Exact Mass544.23
IUPAC NameN-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc2[nH]c(CNS(=O)(=O)c3ccccc3)nc12)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIInChI=1S/C29H32N6O3S/c36-28(35-19-13-29(14-20-35)11-17-34(18-12-29)22-9-15-30-16-10-22)24-7-4-8-25-27(24)33-26(32-25)21-31-39(37,38)23-5-2-1-3-6-23/h1-10,15-16,31H,11-14,17-21H2,(H,32,33)
InChIKeyYKEVCIDFYLJOCA-UHFFFAOYSA-N
XLogP3.96
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
CID 123888084
N-benzyl-4-methyl-3-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31567043
(2-ethyl-1H-benzimidazol-4-yl)-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 173463601
(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)-(1,2,3,4-tetrahydroisoquinolin-8-yl)methanone
CID 59483790
[2-(hydroxymethyl)-1H-benzimidazol-4-yl]-(2-methyl-4-pyridin-4-ylpiperazin-1-yl)methanone
CID 167890769
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 123981059
2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505284
6-chloro-N-[2-oxo-2-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]naphthalene-2-sulfonamide
CID 11605719
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
2-chloro-N-[(1R)-4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 59505724
(1-methylpyrrol-2-yl)-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3234689

Frequently Asked Questions

What is the IUPAC name of N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide (CID 123778350) is N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide is O=C(c1cccc2[nH]c(CNS(=O)(=O)c3ccccc3)nc12)N1CCC2(CC1)CCN(c1ccncc1)CC2.
What is the InChIKey of N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is YKEVCIDFYLJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c36-28(35-19-13-29(14-20-35)11-17-34(18-12-29)22-9-15-30-16-10-22)24-7-4-8-25-27(24)33-26(32-25)21-31-39(37,38)23-5-2-1-3-6-23/h1-10,15-16,31H,11-14,17-21H2,(H,32,33).
What are the key properties of N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 544.68 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 123778350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).