1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C16H23ClN2O4S — CID 110796584

IUPAC1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-4-16(20)18-6-5-7-19(9-8-18)24(21,22)15-11-13(17)14(23-3)10-12(15)2/h10-11H,4-9H2,1-3H3
InChIKeyCCDKSHNDNGQJPI-UHFFFAOYSA-N
MW374.89 g/mol
LogP2.29
Rot. Bonds4

About 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796584) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796584
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-4-16(20)18-6-5-7-19(9-8-18)24(21,22)15-11-13(17)14(23-3)10-12(15)2/h10-11H,4-9H2,1-3H3
InChIKeyCCDKSHNDNGQJPI-UHFFFAOYSA-N
XLogP2.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796597
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(2,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805791
ethyl 4-(4-chloro-2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 35202543
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
1-[4-(2-methoxy-4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817219
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796584) is 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)c(OC)cc2C)CC1.
What is the InChIKey of 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CCDKSHNDNGQJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-4-16(20)18-6-5-7-19(9-8-18)24(21,22)15-11-13(17)14(23-3)10-12(15)2/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 374.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).