N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine

C34H40N2O2S — CID 68796747

IUPACN,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine
SMILESO=S(=O)(CCCN(Cc1ccccc1)Cc1ccccc1)CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H40N2O2S/c37-39(38,25-13-23-35(27-31-15-5-1-6-16-31)28-32-17-7-2-8-18-32)26-14-24-36(29-33-19-9-3-10-20-33)30-34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2
InChIKeyPBLXDKKAQZRSMM-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.59
Rot. Bonds16

About N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine

N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine (PubChem CID 68796747) has the molecular formula C34H40N2O2S and a molecular weight of 540.77 g/mol. Its IUPAC name is N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine.

Molecular Properties

Compound NameN,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine
PubChem CID68796747
Molecular FormulaC34H40N2O2S
Molecular Weight540.77 g/mol
Exact Mass540.28
IUPAC NameN,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine
SMILESO=S(=O)(CCCN(Cc1ccccc1)Cc1ccccc1)CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H40N2O2S/c37-39(38,25-13-23-35(27-31-15-5-1-6-16-31)28-32-17-7-2-8-18-32)26-14-24-36(29-33-19-9-3-10-20-33)30-34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2
InChIKeyPBLXDKKAQZRSMM-UHFFFAOYSA-N
XLogP6.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-benzyl-N'-(3-ethylsulfonylpropyl)propane-1,3-diamine
CID 107367797
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N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
4-(4-phenylbutylsulfonyl)butylbenzene
CID 70468291
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N,N-dibenzyldodecan-1-amine
CID 11508874
3-(dibenzylamino)propane-1-sulfinic acid
CID 58794610
N-[3-[3-(benzenesulfonamido)propyl-benzylamino]propyl]benzenesulfonamide
CID 11584206
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N,N-dibenzylpropan-1-amine
CID 10840212
3-[2-[benzyl(propyl)amino]ethylsulfonyl]propanamide
CID 26514081
4-(dibenzylamino)butanehydrazide
CID 130159101

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine?
The IUPAC name of N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine (CID 68796747) is N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine.
What is the SMILES notation for N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine?
The canonical SMILES for N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine is O=S(=O)(CCCN(Cc1ccccc1)Cc1ccccc1)CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine?
The InChIKey is PBLXDKKAQZRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2S/c37-39(38,25-13-23-35(27-31-15-5-1-6-16-31)28-32-17-7-2-8-18-32)26-14-24-36(29-33-19-9-3-10-20-33)30-34-21-11-4-12-22-34/h1-12,15-22H,13-14,23-30H2.
What are the key properties of N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine?
N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine has a molecular weight of 540.77 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[3-(dibenzylamino)propylsulfonyl]propan-1-amine is sourced from PubChem (CID 68796747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).