4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C26H29ClN6O3S — CID 161295791

IUPAC4-[(3R)-4-[3-(7-chloroindol-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)CCn1ccc2cccc(Cl)c21.[H][H]
InChIInChI=1S/C26H27ClN6O3S.H2/c1-19-17-32(21-5-7-22(8-6-21)37(35,36)30-24-9-12-28-18-29-24)15-16-33(19)25(34)11-14-31-13-10-20-3-2-4-23(27)26(20)31;/h2-10,12-13,18-19H,11,14-17H2,1H3,(H,28,29,30);1H/t19-;/m1./s1
InChIKeyVGYKWOCOVTWNOZ-FSRHSHDFSA-N
MW541.08 g/mol
LogP4.26
Rot. Bonds7

About 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 161295791) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
PubChem CID161295791
Molecular FormulaC26H29ClN6O3S
Molecular Weight541.08 g/mol
Exact Mass540.17
IUPAC Name4-[(3R)-4-[3-(7-chloroindol-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)CCn1ccc2cccc(Cl)c21.[H][H]
InChIInChI=1S/C26H27ClN6O3S.H2/c1-19-17-32(21-5-7-22(8-6-21)37(35,36)30-24-9-12-28-18-29-24)15-16-33(19)25(34)11-14-31-13-10-20-3-2-4-23(27)26(20)31;/h2-10,12-13,18-19H,11,14-17H2,1H3,(H,28,29,30);1H/t19-;/m1./s1
InChIKeyVGYKWOCOVTWNOZ-FSRHSHDFSA-N
XLogP4.26
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-1-[3-(7-chloroindol-1-yl)propanoyl]-2-methylpiperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465847
4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 160780513
4-[(3S)-4-[3-(5-chloro-1H-inden-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 157147724
4-[4-[2-(6-chloroindol-1-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159158457
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
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 162198531
4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158239157
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 161295791) is 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[(3R)-4-[3-(7-chloroindol-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)CCn1ccc2cccc(Cl)c21.[H][H].
What is the InChIKey of 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is VGYKWOCOVTWNOZ-FSRHSHDFSA-N. The full InChI is InChI=1S/C26H27ClN6O3S.H2/c1-19-17-32(21-5-7-22(8-6-21)37(35,36)30-24-9-12-28-18-29-24)15-16-33(19)25(34)11-14-31-13-10-20-3-2-4-23(27)26(20)31;/h2-10,12-13,18-19H,11,14-17H2,1H3,(H,28,29,30);1H/t19-;/m1./s1.
What are the key properties of 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 541.08 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[3-(7-chloroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161295791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).