2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole

C22H25N5O4S2 — CID 40943313

IUPAC2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H25N5O4S2/c1-24-11-13-25(14-12-24)33(30,31)16-8-9-18(20(15-16)27(28)29)26-10-4-6-19(26)22-23-17-5-2-3-7-21(17)32-22/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3/t19-/m0/s1
InChIKeySISWGPNGEKKGDI-IBGZPJMESA-N
MW487.61 g/mol
LogP3.48
Rot. Bonds5

About 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole

2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole (PubChem CID 40943313) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
PubChem CID40943313
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H25N5O4S2/c1-24-11-13-25(14-12-24)33(30,31)16-8-9-18(20(15-16)27(28)29)26-10-4-6-19(26)22-23-17-5-2-3-7-21(17)32-22/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3/t19-/m0/s1
InChIKeySISWGPNGEKKGDI-IBGZPJMESA-N
XLogP3.48
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 133334681
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 26528760
1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 41409836
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8799091

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole (CID 40943313) is 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole is CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nc4ccccc4s3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole?
The InChIKey is SISWGPNGEKKGDI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-24-11-13-25(14-12-24)33(30,31)16-8-9-18(20(15-16)27(28)29)26-10-4-6-19(26)22-23-17-5-2-3-7-21(17)32-22/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole?
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole has a molecular weight of 487.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 40943313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).