N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide

C32H42ClN5O5S — CID 25008866

IUPACN-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H42ClN5O5S/c1-24(39)34-13-17-36(18-14-34)31(40)22-27(21-25-9-11-28(33)12-10-25)32(41)37-19-15-35(16-20-37)29-5-3-4-6-30(29)38(44(2,42)43)23-26-7-8-26/h3-6,9-12,26-27H,7-8,13-23H2,1-2H3
InChIKeyYQAKIVVLZWIJRY-UHFFFAOYSA-N
MW644.24 g/mol
LogP3.10
Rot. Bonds10

About N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide

N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (PubChem CID 25008866) has the molecular formula C32H42ClN5O5S and a molecular weight of 644.24 g/mol. Its IUPAC name is N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
PubChem CID25008866
Molecular FormulaC32H42ClN5O5S
Molecular Weight644.24 g/mol
Exact Mass643.26
IUPAC NameN-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCC(=O)N1CCN(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H42ClN5O5S/c1-24(39)34-13-17-36(18-14-34)31(40)22-27(21-25-9-11-28(33)12-10-25)32(41)37-19-15-35(16-20-37)29-5-3-4-6-30(29)38(44(2,42)43)23-26-7-8-26/h3-6,9-12,26-27H,7-8,13-23H2,1-2H3
InChIKeyYQAKIVVLZWIJRY-UHFFFAOYSA-N
XLogP3.10
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The IUPAC name of N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (CID 25008866) is N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is CC(=O)N1CCN(C(=O)CC(Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The InChIKey is YQAKIVVLZWIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O5S/c1-24(39)34-13-17-36(18-14-34)31(40)22-27(21-25-9-11-28(33)12-10-25)32(41)37-19-15-35(16-20-37)29-5-3-4-6-30(29)38(44(2,42)43)23-26-7-8-26/h3-6,9-12,26-27H,7-8,13-23H2,1-2H3.
What are the key properties of N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide has a molecular weight of 644.24 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is sourced from PubChem (CID 25008866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).