4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C23H29N5O3S — CID 55720739

IUPAC4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H29N5O3S/c1-25-18-21(32(30,31)28-12-3-2-4-13-28)16-22(25)23(29)27-11-5-10-26(14-15-27)20-8-6-19(17-24)7-9-20/h6-9,16,18H,2-5,10-15H2,1H3
InChIKeyZLLYVCQJPHLHGH-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.42
Rot. Bonds4

About 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720739) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720739
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H29N5O3S/c1-25-18-21(32(30,31)28-12-3-2-4-13-28)16-22(25)23(29)27-11-5-10-26(14-15-27)20-8-6-19(17-24)7-9-20/h6-9,16,18H,2-5,10-15H2,1H3
InChIKeyZLLYVCQJPHLHGH-UHFFFAOYSA-N
XLogP2.42
TPSA89.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27896718
3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
N-(3-cyanophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-propan-2-ylpyrrole-2-carboxamide
CID 60615586
4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)benzonitrile
CID 55703494
4-[4-(3-bromophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703429
5-(azepane-1-carbonyl)-1-methylpyrrole-3-sulfonyl chloride
CID 65367224
5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55720739) is 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ZLLYVCQJPHLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-25-18-21(32(30,31)28-12-3-2-4-13-28)16-22(25)23(29)27-11-5-10-26(14-15-27)20-8-6-19(17-24)7-9-20/h6-9,16,18H,2-5,10-15H2,1H3.
What are the key properties of 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 455.58 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).