(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

C20H25ClN4O3S — CID 117054998

IUPAC(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O3S/c1-15-20(16(2)23(3)22-15)29(27,28)25-12-6-11-24(13-14-25)19(26)10-9-17-7-4-5-8-18(17)21/h4-5,7-10H,6,11-14H2,1-3H3/b10-9+
InChIKeyCUHDHUYXQOBWQG-MDZDMXLPSA-N
MW436.97 g/mol
LogP2.63
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 117054998) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID117054998
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O3S/c1-15-20(16(2)23(3)22-15)29(27,28)25-12-6-11-24(13-14-25)19(26)10-9-17-7-4-5-8-18(17)21/h4-5,7-10H,6,11-14H2,1-3H3/b10-9+
InChIKeyCUHDHUYXQOBWQG-MDZDMXLPSA-N
XLogP2.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054997
(E)-3-(2-chlorophenyl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674268
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(2-methylphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078803
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(2,4-dichlorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078832
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(2-methoxyphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078819
N-(2-chlorophenyl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetamide
CID 78820815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 117054998) is (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is CUHDHUYXQOBWQG-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-15-20(16(2)23(3)22-15)29(27,28)25-12-6-11-24(13-14-25)19(26)10-9-17-7-4-5-8-18(17)21/h4-5,7-10H,6,11-14H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 436.97 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).