4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile

C25H29N5O4S — CID 55721038

IUPAC4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)cc2)CC1
InChIInChI=1S/C25H29N5O4S/c1-20(31)27-15-17-30(18-16-27)35(33,34)24-9-5-22(6-10-24)25(32)29-12-2-11-28(13-14-29)23-7-3-21(19-26)4-8-23/h3-10H,2,11-18H2,1H3
InChIKeyFVJRPLOLNGLZJC-UHFFFAOYSA-N
MW495.61 g/mol
LogP1.76
Rot. Bonds4

About 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55721038) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55721038
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)cc2)CC1
InChIInChI=1S/C25H29N5O4S/c1-20(31)27-15-17-30(18-16-27)35(33,34)24-9-5-22(6-10-24)25(32)29-12-2-11-28(13-14-29)23-7-3-21(19-26)4-8-23/h3-10H,2,11-18H2,1H3
InChIKeyFVJRPLOLNGLZJC-UHFFFAOYSA-N
XLogP1.76
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3714840
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55721038) is 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is FVJRPLOLNGLZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-20(31)27-15-17-30(18-16-27)35(33,34)24-9-5-22(6-10-24)25(32)29-12-2-11-28(13-14-29)23-7-3-21(19-26)4-8-23/h3-10H,2,11-18H2,1H3.
What are the key properties of 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 495.61 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55721038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).