(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide

C25H28N4O7S3 — CID 94854321

IUPAC(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
SMILESCN(c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H28N4O7S3/c1-27(37(2,31)32)21-11-9-10-20(18-21)26-25(30)24-19-28(38(33,34)22-12-5-3-6-13-22)16-17-29(24)39(35,36)23-14-7-4-8-15-23/h3-15,18,24H,16-17,19H2,1-2H3,(H,26,30)/t24-/m1/s1
InChIKeyXUOSFFKIPABSKE-XMMPIXPASA-N
MW592.72 g/mol
LogP1.78
Rot. Bonds8

About (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide

(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide (PubChem CID 94854321) has the molecular formula C25H28N4O7S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
PubChem CID94854321
Molecular FormulaC25H28N4O7S3
Molecular Weight592.72 g/mol
Exact Mass592.11
IUPAC Name(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
SMILESCN(c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C25H28N4O7S3/c1-27(37(2,31)32)21-11-9-10-20(18-21)26-25(30)24-19-28(38(33,34)22-12-5-3-6-13-22)16-17-29(24)39(35,36)23-14-7-4-8-15-23/h3-15,18,24H,16-17,19H2,1-2H3,(H,26,30)/t24-/m1/s1
InChIKeyXUOSFFKIPABSKE-XMMPIXPASA-N
XLogP1.78
TPSA141.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
(3S)-N-[3-[methyl(methylsulfonyl)amino]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125077648
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
1-(4-fluorophenyl)sulfonyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperidine-3-carboxamide
CID 133168204
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
1-(benzenesulfonyl)-N-[3-(dimethylamino)phenyl]piperidine-4-carboxamide
CID 4962927
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide (CID 94854321) is (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide is CN(c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide?
The InChIKey is XUOSFFKIPABSKE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O7S3/c1-27(37(2,31)32)21-11-9-10-20(18-21)26-25(30)24-19-28(38(33,34)22-12-5-3-6-13-22)16-17-29(24)39(35,36)23-14-7-4-8-15-23/h3-15,18,24H,16-17,19H2,1-2H3,(H,26,30)/t24-/m1/s1.
What are the key properties of (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide?
(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 94854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).