1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide

C28H38N4O5S — CID 99967880

IUPAC1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O5S/c1-20(2)23-7-10-25(37-4)26(19-23)38(35,36)32-13-11-21(12-14-32)27(33)29-24-8-5-22(6-9-24)28(34)31-17-15-30(3)16-18-31/h5-10,19-21H,11-18H2,1-4H3,(H,29,33)
InChIKeyHHMDXVRDCMTUND-UHFFFAOYSA-N
MW542.70 g/mol
LogP3.25
Rot. Bonds7

About 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide

1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide (PubChem CID 99967880) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
PubChem CID99967880
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C28H38N4O5S/c1-20(2)23-7-10-25(37-4)26(19-23)38(35,36)32-13-11-21(12-14-32)27(33)29-24-8-5-22(6-9-24)28(34)31-17-15-30(3)16-18-31/h5-10,19-21H,11-18H2,1-4H3,(H,29,33)
InChIKeyHHMDXVRDCMTUND-UHFFFAOYSA-N
XLogP3.25
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 99967724
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 28550723
N-(4-methoxy-3-sulfamoylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 4849187
N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126382202
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 38010763
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
1-(4-methylbenzoyl)-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 113006809
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)-N-phenylpiperidine-3-carboxamide
CID 42924927
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 100795875
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
1-(3,4-dimethoxybenzoyl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 113006178

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide (CID 99967880) is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide is COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)CC1.
What is the InChIKey of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The InChIKey is HHMDXVRDCMTUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-20(2)23-7-10-25(37-4)26(19-23)38(35,36)32-13-11-21(12-14-32)27(33)29-24-8-5-22(6-9-24)28(34)31-17-15-30(3)16-18-31/h5-10,19-21H,11-18H2,1-4H3,(H,29,33).
What are the key properties of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide?
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 99967880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).