N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C29H37N3O2S — CID 66559792

IUPACN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C29H37N3O2S/c1-22-16-23(2)29(24(3)17-22)35(33,34)31-27(18-25-10-6-4-7-11-25)21-32-15-14-30-20-28(32)19-26-12-8-5-9-13-26/h4-13,16-17,27-28,30-31H,14-15,18-21H2,1-3H3/t27-,28-/m0/s1
InChIKeyQQGGQNOKIRTXAE-NSOVKSMOSA-N
MW491.70 g/mol
LogP4.02
Rot. Bonds9

About N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 66559792) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID66559792
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC NameN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)c(C)c1
InChIInChI=1S/C29H37N3O2S/c1-22-16-23(2)29(24(3)17-22)35(33,34)31-27(18-25-10-6-4-7-11-25)21-32-15-14-30-20-28(32)19-26-12-8-5-9-13-26/h4-13,16-17,27-28,30-31H,14-15,18-21H2,1-3H3/t27-,28-/m0/s1
InChIKeyQQGGQNOKIRTXAE-NSOVKSMOSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 66559792) is N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)c(C)c1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is QQGGQNOKIRTXAE-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-22-16-23(2)29(24(3)17-22)35(33,34)31-27(18-25-10-6-4-7-11-25)21-32-15-14-30-20-28(32)19-26-12-8-5-9-13-26/h4-13,16-17,27-28,30-31H,14-15,18-21H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 491.70 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 66559792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).