N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide

C25H34N2O6S2 — CID 12012269

IUPACN-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
SMILESCCCC(=O)NC(CCCC(NC(=O)CCC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34N2O6S2/c1-3-12-22(28)26-24(34(30,31)20-14-7-5-8-15-20)18-11-19-25(27-23(29)13-4-2)35(32,33)21-16-9-6-10-17-21/h5-10,14-17,24-25H,3-4,11-13,18-19H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyKLJNFKZRALLHNV-UHFFFAOYSA-N
MW522.69 g/mol
LogP3.59
Rot. Bonds14

About N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide

N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide (PubChem CID 12012269) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide.

Molecular Properties

Compound NameN-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
PubChem CID12012269
Molecular FormulaC25H34N2O6S2
Molecular Weight522.69 g/mol
Exact Mass522.19
IUPAC NameN-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
SMILESCCCC(=O)NC(CCCC(NC(=O)CCC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34N2O6S2/c1-3-12-22(28)26-24(34(30,31)20-14-7-5-8-15-20)18-11-19-25(27-23(29)13-4-2)35(32,33)21-16-9-6-10-17-21/h5-10,14-17,24-25H,3-4,11-13,18-19H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyKLJNFKZRALLHNV-UHFFFAOYSA-N
XLogP3.59
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
CID 5220374
S-(benzenesulfonyl) butanethioate
CID 174640260
(6R)-6-[bis(benzenesulfonyl)methyl]octan-4-one
CID 102416293
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
3-(benzenesulfonyl)heptan-4-ol
CID 62918058
benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
CID 15408466
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
1-methylsulfanylpropylsulfonylbenzene
CID 10680987
4-(benzenesulfonyl)-5,5-difluoroundecan-6-one
CID 10807548

Frequently Asked Questions

What is the IUPAC name of N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide?
The IUPAC name of N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide (CID 12012269) is N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide.
What is the SMILES notation for N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide?
The canonical SMILES for N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide is CCCC(=O)NC(CCCC(NC(=O)CCC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide?
The InChIKey is KLJNFKZRALLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-3-12-22(28)26-24(34(30,31)20-14-7-5-8-15-20)18-11-19-25(27-23(29)13-4-2)35(32,33)21-16-9-6-10-17-21/h5-10,14-17,24-25H,3-4,11-13,18-19H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide?
N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide has a molecular weight of 522.69 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide is sourced from PubChem (CID 12012269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).