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

C32H41ClN4O5S — CID 58714310

IUPACN-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC(C=O)CC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H41ClN4O5S/c1-43(41,42)37(22-25-6-7-25)30-5-3-2-4-29(30)34-16-18-36(19-17-34)32(40)27(20-24-8-10-28(33)11-9-24)21-31(39)35-14-12-26(23-38)13-15-35/h2-5,8-11,23,25-27H,6-7,12-22H2,1H3/t27-/m0/s1
InChIKeyMTUVAXBPTPBIKD-MHZLTWQESA-N
MW629.22 g/mol
LogP3.85
Rot. Bonds11

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

N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (PubChem CID 58714310) has the molecular formula C32H41ClN4O5S and a molecular weight of 629.22 g/mol. Its IUPAC name is N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
PubChem CID58714310
Molecular FormulaC32H41ClN4O5S
Molecular Weight629.22 g/mol
Exact Mass628.25
IUPAC NameN-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC(C=O)CC2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H41ClN4O5S/c1-43(41,42)37(22-25-6-7-25)30-5-3-2-4-29(30)34-16-18-36(19-17-34)32(40)27(20-24-8-10-28(33)11-9-24)21-31(39)35-14-12-26(23-38)13-15-35/h2-5,8-11,23,25-27H,6-7,12-22H2,1H3/t27-/m0/s1
InChIKeyMTUVAXBPTPBIKD-MHZLTWQESA-N
XLogP3.85
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The IUPAC name of N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide (CID 58714310) is N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCC(C=O)CC2)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
The InChIKey is MTUVAXBPTPBIKD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H41ClN4O5S/c1-43(41,42)37(22-25-6-7-25)30-5-3-2-4-29(30)34-16-18-36(19-17-34)32(40)27(20-24-8-10-28(33)11-9-24)21-31(39)35-14-12-26(23-38)13-15-35/h2-5,8-11,23,25-27H,6-7,12-22H2,1H3/t27-/m0/s1.
What are the key properties of N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide?
N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide has a molecular weight of 629.22 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S)-2-[(4-chlorophenyl)methyl]-4-(4-formylpiperidin-1-yl)-4-oxobutanoyl]piperazin-1-yl]phenyl]-N-(cyclopropylmethyl)methanesulfonamide is sourced from PubChem (CID 58714310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).