(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C23H32N4O4S — CID 93065323

IUPAC(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)C[C@H]2C)c1
InChIInChI=1S/C23H32N4O4S/c1-16-6-5-7-20(14-16)27-9-8-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)32(29,30)26-10-12-31-13-11-26/h5-7,14,17,24H,8-13,15H2,1-4H3/t17-/m1/s1
InChIKeyPIYUBJXESBRIBK-QGZVFWFLSA-N
MW460.60 g/mol
LogP2.31
Rot. Bonds4

About (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 93065323) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID93065323
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)C[C@H]2C)c1
InChIInChI=1S/C23H32N4O4S/c1-16-6-5-7-20(14-16)27-9-8-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)32(29,30)26-10-12-31-13-11-26/h5-7,14,17,24H,8-13,15H2,1-4H3/t17-/m1/s1
InChIKeyPIYUBJXESBRIBK-QGZVFWFLSA-N
XLogP2.31
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53059424
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 53005346
6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071561
[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53068964
3,5-dimethyl-N-(4-methylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059631
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
N-(2-ethyl-6-methylphenyl)-3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059613
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 93065323) is (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCOCC4)c3C)C[C@H]2C)c1.
What is the InChIKey of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is PIYUBJXESBRIBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-16-6-5-7-20(14-16)27-9-8-25(15-17(27)2)23(28)21-18(3)22(19(4)24-21)32(29,30)26-10-12-31-13-11-26/h5-7,14,17,24H,8-13,15H2,1-4H3/t17-/m1/s1.
What are the key properties of (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
(3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 460.60 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrol-2-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93065323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).