N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

C21H26Cl2N4O3S — CID 55677966

IUPACN-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCCCC1CNS(C)(=O)=O
InChIInChI=1S/C21H26Cl2N4O3S/c1-15-19(21(23)27(25-15)14-16-6-8-17(22)9-7-16)10-11-20(28)26-12-4-3-5-18(26)13-24-31(2,29)30/h6-11,18,24H,3-5,12-14H2,1-2H3/b11-10+
InChIKeyPZXZSDAMSVTHKH-ZHACJKMWSA-N
MW485.44 g/mol
LogP3.49
Rot. Bonds7

About N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide

N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (PubChem CID 55677966) has the molecular formula C21H26Cl2N4O3S and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
PubChem CID55677966
Molecular FormulaC21H26Cl2N4O3S
Molecular Weight485.44 g/mol
Exact Mass484.11
IUPAC NameN-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCCCC1CNS(C)(=O)=O
InChIInChI=1S/C21H26Cl2N4O3S/c1-15-19(21(23)27(25-15)14-16-6-8-17(22)9-7-16)10-11-20(28)26-12-4-3-5-18(26)13-24-31(2,29)30/h6-11,18,24H,3-5,12-14H2,1-2H3/b11-10+
InChIKeyPZXZSDAMSVTHKH-ZHACJKMWSA-N
XLogP3.49
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 55677976
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 75981659
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
N-[[(2R)-1-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 97433339
N-[[(2R)-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 31999391
N-[[1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073434
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 11918762
N-[[1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073346
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide (CID 55677966) is N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCCCC1CNS(C)(=O)=O.
What is the InChIKey of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
The InChIKey is PZXZSDAMSVTHKH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26Cl2N4O3S/c1-15-19(21(23)27(25-15)14-16-6-8-17(22)9-7-16)10-11-20(28)26-12-4-3-5-18(26)13-24-31(2,29)30/h6-11,18,24H,3-5,12-14H2,1-2H3/b11-10+.
What are the key properties of N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide?
N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide has a molecular weight of 485.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 55677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).