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

C37H44ClN5O5S — CID 25008867

IUPACN-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)C(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H44ClN5O5S/c1-49(47,48)43(27-29-11-12-29)34-10-6-5-9-33(34)39-17-21-42(22-18-39)37(46)31(25-28-13-15-32(38)16-14-28)26-35(44)40-19-23-41(24-20-40)36(45)30-7-3-2-4-8-30/h2-10,13-16,29,31H,11-12,17-27H2,1H3
InChIKeyAMRXDMFAGJZGHN-UHFFFAOYSA-N
MW706.31 g/mol
LogP4.40
Rot. Bonds11

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

N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (PubChem CID 25008867) has the molecular formula C37H44ClN5O5S and a molecular weight of 706.31 g/mol. Its IUPAC name is N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
PubChem CID25008867
Molecular FormulaC37H44ClN5O5S
Molecular Weight706.31 g/mol
Exact Mass705.28
IUPAC NameN-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)C(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C37H44ClN5O5S/c1-49(47,48)43(27-29-11-12-29)34-10-6-5-9-33(34)39-17-21-42(22-18-39)37(46)31(25-28-13-15-32(38)16-14-28)26-35(44)40-19-23-41(24-20-40)36(45)30-7-3-2-4-8-30/h2-10,13-16,29,31H,11-12,17-27H2,1H3
InChIKeyAMRXDMFAGJZGHN-UHFFFAOYSA-N
XLogP4.40
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[4-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 25008866
N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
CID 58714310
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 21060097
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69078318
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 22266198
N-[2-[4-[2-amino-3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 69410718
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(2-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 58996760
4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperidine-1-carboxylic acid
CID 69142027
2-amino-3-(4-chlorophenyl)-1-[4-[2-[1-[cyclopropylmethyl(3-methylbutyl)amino]ethyl]phenyl]piperazin-1-yl]propan-1-one
CID 69141067
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[(piperidin-4-ylmethylamino)methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;methane;molecular hydrogen
CID 162106609
N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
CID 69140499
N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
CID 158870377

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The IUPAC name of N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (CID 25008867) is N-[2-[4-[4-(4-benzoylpiperazin-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-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)C(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The InChIKey is AMRXDMFAGJZGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN5O5S/c1-49(47,48)43(27-29-11-12-29)34-10-6-5-9-33(34)39-17-21-42(22-18-39)37(46)31(25-28-13-15-32(38)16-14-28)26-35(44)40-19-23-41(24-20-40)36(45)30-7-3-2-4-8-30/h2-10,13-16,29,31H,11-12,17-27H2,1H3.
What are the key properties of N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
N-[2-[4-[4-(4-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide has a molecular weight of 706.31 g/mol, XLogP of 4.40, 11 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-benzoylpiperazin-1-yl)-2-[(4-chlorophenyl)methyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is sourced from PubChem (CID 25008867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).