(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C25H32ClN3O3S — CID 38991746

IUPAC(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C25H32ClN3O3S/c1-20-8-3-4-9-21(20)19-27-12-7-13-28(17-16-27)25(30)23-18-22(10-11-24(23)26)33(31,32)29-14-5-2-6-15-29/h3-4,8-11,18H,2,5-7,12-17,19H2,1H3
InChIKeyBRMMRGUGLVSJBL-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.17
Rot. Bonds5

About (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38991746) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID38991746
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C25H32ClN3O3S/c1-20-8-3-4-9-21(20)19-27-12-7-13-28(17-16-27)25(30)23-18-22(10-11-24(23)26)33(31,32)29-14-5-2-6-15-29/h3-4,8-11,18H,2,5-7,12-17,19H2,1H3
InChIKeyBRMMRGUGLVSJBL-UHFFFAOYSA-N
XLogP4.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 38991746) is (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccccc1CN1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1.
What is the InChIKey of (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BRMMRGUGLVSJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-20-8-3-4-9-21(20)19-27-12-7-13-28(17-16-27)25(30)23-18-22(10-11-24(23)26)33(31,32)29-14-5-2-6-15-29/h3-4,8-11,18H,2,5-7,12-17,19H2,1H3.
What are the key properties of (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 490.07 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38991746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).