4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C27H32ClN5O3S — CID 157147724

IUPAC4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCC1C=Cc2cc(Cl)ccc21.[H][H].[H][H]
InChIInChI=1S/C27H28ClN5O3S.2H2/c1-19-17-32(23-6-8-24(9-7-23)37(35,36)31-26-12-13-29-18-30-26)14-15-33(19)27(34)11-4-20-2-3-21-16-22(28)5-10-25(20)21;;/h2-3,5-10,12-13,16,18-20H,4,11,14-15,17H2,1H3,(H,29,30,31);2*1H/t19-,20?;;/m0../s1
InChIKeyAKWXGNQLWKNVEG-KGPLAMFJSA-N
MW542.11 g/mol
LogP5.05
Rot. Bonds7

About 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 157147724) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
PubChem CID157147724
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC Name4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESC[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCC1C=Cc2cc(Cl)ccc21.[H][H].[H][H]
InChIInChI=1S/C27H28ClN5O3S.2H2/c1-19-17-32(23-6-8-24(9-7-23)37(35,36)31-26-12-13-29-18-30-26)14-15-33(19)27(34)11-4-20-2-3-21-16-22(28)5-10-25(20)21;;/h2-3,5-10,12-13,16,18-20H,4,11,14-15,17H2,1H3,(H,29,30,31);2*1H/t19-,20?;;/m0../s1
InChIKeyAKWXGNQLWKNVEG-KGPLAMFJSA-N
XLogP5.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161295791
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
4-[4-[2-(4-chloro-2-methylanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71250719
4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
CID 159961847
4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 158050829
4-[4-[2-(2,4-dichlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465995
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968
4-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161333638
4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[2-(5-fluoroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158143874

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 157147724) is 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is C[C@H]1CN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1C(=O)CCC1C=Cc2cc(Cl)ccc21.[H][H].[H][H].
What is the InChIKey of 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is AKWXGNQLWKNVEG-KGPLAMFJSA-N. The full InChI is InChI=1S/C27H28ClN5O3S.2H2/c1-19-17-32(23-6-8-24(9-7-23)37(35,36)31-26-12-13-29-18-30-26)14-15-33(19)27(34)11-4-20-2-3-21-16-22(28)5-10-25(20)21;;/h2-3,5-10,12-13,16,18-20H,4,11,14-15,17H2,1H3,(H,29,30,31);2*1H/t19-,20?;;/m0../s1.
What are the key properties of 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 542.11 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157147724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).