N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide

C22H31BrN2O2S — CID 42695693

IUPACN-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H31BrN2O2S/c1-4-24(5-2)17-9-10-19(3)25(18-20-11-7-6-8-12-20)28(26,27)22-15-13-21(23)14-16-22/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3
InChIKeyMXKCRXKZIFXWDU-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.15
Rot. Bonds11

About N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide

N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide (PubChem CID 42695693) has the molecular formula C22H31BrN2O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
PubChem CID42695693
Molecular FormulaC22H31BrN2O2S
Molecular Weight467.47 g/mol
Exact Mass466.13
IUPAC NameN-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H31BrN2O2S/c1-4-24(5-2)17-9-10-19(3)25(18-20-11-7-6-8-12-20)28(26,27)22-15-13-21(23)14-16-22/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3
InChIKeyMXKCRXKZIFXWDU-UHFFFAOYSA-N
XLogP5.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 42704638
4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide
CID 42702170
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
N-[5-(diethylamino)pentan-2-yl]-4-phenylbenzenesulfonamide
CID 3679423
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
N-benzyl-1-bromo-N-propan-2-ylmethanesulfonamide
CID 83084025
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide (CID 42695693) is N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide is CCN(CC)CCCC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
The InChIKey is MXKCRXKZIFXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O2S/c1-4-24(5-2)17-9-10-19(3)25(18-20-11-7-6-8-12-20)28(26,27)22-15-13-21(23)14-16-22/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3.
What are the key properties of N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide?
N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-[5-(diethylamino)pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 42695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).