(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C23H30N2O4S — CID 33050314

IUPAC(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-4-18-29-21-10-8-20(9-11-21)23(26)24-14-5-15-25(17-16-24)30(27,28)22-12-6-19(2)7-13-22/h6-13H,3-5,14-18H2,1-2H3
InChIKeyYESZZUOGQLKQOO-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.71
Rot. Bonds7

About (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 33050314) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID33050314
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O4S/c1-3-4-18-29-21-10-8-20(9-11-21)23(26)24-14-5-15-25(17-16-24)30(27,28)22-12-6-19(2)7-13-22/h6-13H,3-5,14-18H2,1-2H3
InChIKeyYESZZUOGQLKQOO-UHFFFAOYSA-N
XLogP3.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
methyl 4-[4-(2-methoxyethoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
CID 110799109

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 33050314) is (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is YESZZUOGQLKQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-3-4-18-29-21-10-8-20(9-11-21)23(26)24-14-5-15-25(17-16-24)30(27,28)22-12-6-19(2)7-13-22/h6-13H,3-5,14-18H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 430.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 33050314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).