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

C29H34N6O2S — CID 123888084

IUPACN-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc2c(CN3CCC4(CC3)CCN(c3ccncc3)CC4)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C29H34N6O2S/c36-38(37,25-6-2-1-3-7-25)31-21-27-32-26-8-4-5-23(28(26)33-27)22-34-17-11-29(12-18-34)13-19-35(20-14-29)24-9-15-30-16-10-24/h1-10,15-16,31H,11-14,17-22H2,(H,32,33)
InChIKeyASABQFJLYUYFOT-UHFFFAOYSA-N
MW530.70 g/mol
LogP4.32
Rot. Bonds7

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

N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide (PubChem CID 123888084) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
PubChem CID123888084
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC NameN-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc2c(CN3CCC4(CC3)CCN(c3ccncc3)CC4)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C29H34N6O2S/c36-38(37,25-6-2-1-3-7-25)31-21-27-32-26-8-4-5-23(28(26)33-27)22-34-17-11-29(12-18-34)13-19-35(20-14-29)24-9-15-30-16-10-24/h1-10,15-16,31H,11-14,17-22H2,(H,32,33)
InChIKeyASABQFJLYUYFOT-UHFFFAOYSA-N
XLogP4.32
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1H-benzimidazol-2-yl]methyl]benzenesulfonamide
CID 123778350
N-[2-[methyl-[4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 123981059
3-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-9-carbaldehyde
CID 87478699
(5S)-7-(benzenesulfonyl)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decane
CID 3235151
2-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 9452865
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole
CID 76995991
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
N-[(3R)-7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide
CID 97374899
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
6-chloro-N-[2-oxo-2-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]naphthalene-2-sulfonamide
CID 11605719
4-bromo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258362
N-(1H-benzimidazol-2-ylmethyl)-4-tert-butylbenzenesulfonamide
CID 110711606

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide (CID 123888084) is N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nc2c(CN3CCC4(CC3)CCN(c3ccncc3)CC4)cccc2[nH]1)c1ccccc1.
What is the InChIKey of N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is ASABQFJLYUYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S/c36-38(37,25-6-2-1-3-7-25)31-21-27-32-26-8-4-5-23(28(26)33-27)22-34-17-11-29(12-18-34)13-19-35(20-14-29)24-9-15-30-16-10-24/h1-10,15-16,31H,11-14,17-22H2,(H,32,33).
What are the key properties of N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide?
N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 530.70 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-benzimidazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 123888084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).