(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C23H28BrN3O6S2 — CID 94861826

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C23H28BrN3O6S2/c24-20-5-9-22(10-6-20)35(31,32)27-11-1-2-19(17-27)23(28)25-16-18-3-7-21(8-4-18)34(29,30)26-12-14-33-15-13-26/h3-10,19H,1-2,11-17H2,(H,25,28)/t19-/m0/s1
InChIKeyXHJVZNYFOQXSGS-IBGZPJMESA-N
MW586.53 g/mol
LogP2.19
Rot. Bonds7

About (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94861826) has the molecular formula C23H28BrN3O6S2 and a molecular weight of 586.53 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID94861826
Molecular FormulaC23H28BrN3O6S2
Molecular Weight586.53 g/mol
Exact Mass585.06
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C23H28BrN3O6S2/c24-20-5-9-22(10-6-20)35(31,32)27-11-1-2-19(17-27)23(28)25-16-18-3-7-21(8-4-18)34(29,30)26-12-14-33-15-13-26/h3-10,19H,1-2,11-17H2,(H,25,28)/t19-/m0/s1
InChIKeyXHJVZNYFOQXSGS-IBGZPJMESA-N
XLogP2.19
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874859
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861835
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 55856282
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 94861826) is (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is XHJVZNYFOQXSGS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28BrN3O6S2/c24-20-5-9-22(10-6-20)35(31,32)27-11-1-2-19(17-27)23(28)25-16-18-3-7-21(8-4-18)34(29,30)26-12-14-33-15-13-26/h3-10,19H,1-2,11-17H2,(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 586.53 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94861826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).