(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide

C23H21BrClN3O5S2 — CID 126274990

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21BrClN3O5S2/c24-20-12-11-17(15-21(20)25)26-23(29)22-16-27(34(30,31)18-7-3-1-4-8-18)13-14-28(22)35(32,33)19-9-5-2-6-10-19/h1-12,15,22H,13-14,16H2,(H,26,29)/t22-/m0/s1
InChIKeyAZRCNFJGMQEAAH-QFIPXVFZSA-N
MW598.93 g/mol
LogP3.81
Rot. Bonds6

About (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide (PubChem CID 126274990) has the molecular formula C23H21BrClN3O5S2 and a molecular weight of 598.93 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
PubChem CID126274990
Molecular FormulaC23H21BrClN3O5S2
Molecular Weight598.93 g/mol
Exact Mass596.98
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H21BrClN3O5S2/c24-20-12-11-17(15-21(20)25)26-23(29)22-16-27(34(30,31)18-7-3-1-4-8-18)13-14-28(22)35(32,33)19-9-5-2-6-10-19/h1-12,15,22H,13-14,16H2,(H,26,29)/t22-/m0/s1
InChIKeyAZRCNFJGMQEAAH-QFIPXVFZSA-N
XLogP3.81
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 1007052
N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
CID 3783251
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
CID 94854321
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide (CID 126274990) is (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide?
The InChIKey is AZRCNFJGMQEAAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21BrClN3O5S2/c24-20-12-11-17(15-21(20)25)26-23(29)22-16-27(34(30,31)18-7-3-1-4-8-18)13-14-28(22)35(32,33)19-9-5-2-6-10-19/h1-12,15,22H,13-14,16H2,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide has a molecular weight of 598.93 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 126274990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).