[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone

C24H31N3O3S — CID 34744032

IUPAC[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20-8-2-3-9-22(20)19-25-12-7-13-26(17-16-25)24(28)21-10-6-11-23(18-21)31(29,30)27-14-4-5-15-27/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3
InChIKeyNCHBAYFIMCQEJN-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.13
Rot. Bonds5

About [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 34744032) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID34744032
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C24H31N3O3S/c1-20-8-2-3-9-22(20)19-25-12-7-13-26(17-16-25)24(28)21-10-6-11-23(18-21)31(29,30)27-14-4-5-15-27/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3
InChIKeyNCHBAYFIMCQEJN-UHFFFAOYSA-N
XLogP3.13
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 34743760
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-tert-butyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8641874
[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 34744032) is [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone is Cc1ccccc1CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is NCHBAYFIMCQEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-20-8-2-3-9-22(20)19-25-12-7-13-26(17-16-25)24(28)21-10-6-11-23(18-21)31(29,30)27-14-4-5-15-27/h2-3,6,8-11,18H,4-5,7,12-17,19H2,1H3.
What are the key properties of [4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 441.60 g/mol, XLogP of 3.13, 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]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 34744032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).