[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone

C23H30N2O3S — CID 34742958

IUPAC[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2ccccc2S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H30N2O3S/c1-18(2)29(27,28)22-12-7-6-11-21(22)23(26)25-14-8-13-24(15-16-25)17-20-10-5-4-9-19(20)3/h4-7,9-12,18H,8,13-17H2,1-3H3
InChIKeyQZCNAAHLZKOIBC-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.53
Rot. Bonds5

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

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (PubChem CID 34742958) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
PubChem CID34742958
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2ccccc2S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H30N2O3S/c1-18(2)29(27,28)22-12-7-6-11-21(22)23(26)25-14-8-13-24(15-16-25)17-20-10-5-4-9-19(20)3/h4-7,9-12,18H,8,13-17H2,1-3H3
InChIKeyQZCNAAHLZKOIBC-UHFFFAOYSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone 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

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
piperazin-1-yl-(2-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119403179
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 35342590
N-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55678932

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone (CID 34742958) is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is Cc1ccccc1CN1CCCN(C(=O)c2ccccc2S(=O)(=O)C(C)C)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is QZCNAAHLZKOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-18(2)29(27,28)22-12-7-6-11-21(22)23(26)25-14-8-13-24(15-16-25)17-20-10-5-4-9-19(20)3/h4-7,9-12,18H,8,13-17H2,1-3H3.
What are the key properties of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone?
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 414.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 34742958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).