(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide

C30H30FN5O5S2 — CID 98058826

IUPAC(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C30H30FN5O5S2/c1-22-19-24(23(2)36(22)26-15-13-25(31)14-16-26)20-32-33-30(37)29-21-34(42(38,39)27-9-5-3-6-10-27)17-18-35(29)43(40,41)28-11-7-4-8-12-28/h3-16,19-20,29H,17-18,21H2,1-2H3,(H,33,37)/b32-20-/t29-/m0/s1
InChIKeyLEQRVZALDHQNED-PAJYJEBUSA-N
MW623.73 g/mol
LogP3.45
Rot. Bonds8

About (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (PubChem CID 98058826) has the molecular formula C30H30FN5O5S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
PubChem CID98058826
Molecular FormulaC30H30FN5O5S2
Molecular Weight623.73 g/mol
Exact Mass623.17
IUPAC Name(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
SMILESCc1cc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C30H30FN5O5S2/c1-22-19-24(23(2)36(22)26-15-13-25(31)14-16-26)20-32-33-30(37)29-21-34(42(38,39)27-9-5-3-6-10-27)17-18-35(29)43(40,41)28-11-7-4-8-12-28/h3-16,19-20,29H,17-18,21H2,1-2H3,(H,33,37)/b32-20-/t29-/m0/s1
InChIKeyLEQRVZALDHQNED-PAJYJEBUSA-N
XLogP3.45
TPSA121.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 99654968
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058763
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 135716737
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94831417
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
CID 137107721
(2S)-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 1003526
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535306
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 137107512

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?
The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (CID 98058826) is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is Cc1cc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?
The InChIKey is LEQRVZALDHQNED-PAJYJEBUSA-N. The full InChI is InChI=1S/C30H30FN5O5S2/c1-22-19-24(23(2)36(22)26-15-13-25(31)14-16-26)20-32-33-30(37)29-21-34(42(38,39)27-9-5-3-6-10-27)17-18-35(29)43(40,41)28-11-7-4-8-12-28/h3-16,19-20,29H,17-18,21H2,1-2H3,(H,33,37)/b32-20-/t29-/m0/s1.
What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide has a molecular weight of 623.73 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 98058826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).