4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide

C25H31N5O4S2 — CID 167953169

IUPAC4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide
SMILESCc1c(S(=O)(=O)NCCCCNc2ccccn2)ccc(NCCSCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4S2/c1-20-23(36(33,34)29-16-8-7-15-28-24-11-5-6-14-27-24)13-12-22(25(20)30(31)32)26-17-18-35-19-21-9-3-2-4-10-21/h2-6,9-14,26,29H,7-8,15-19H2,1H3,(H,27,28)
InChIKeyJXLKRXYESMPXMZ-UHFFFAOYSA-N
MW529.69 g/mol
LogP4.81
Rot. Bonds15

About 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide

4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide (PubChem CID 167953169) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide
PubChem CID167953169
Molecular FormulaC25H31N5O4S2
Molecular Weight529.69 g/mol
Exact Mass529.18
IUPAC Name4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide
SMILESCc1c(S(=O)(=O)NCCCCNc2ccccn2)ccc(NCCSCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H31N5O4S2/c1-20-23(36(33,34)29-16-8-7-15-28-24-11-5-6-14-27-24)13-12-22(25(20)30(31)32)26-17-18-35-19-21-9-3-2-4-10-21/h2-6,9-14,26,29H,7-8,15-19H2,1H3,(H,27,28)
InChIKeyJXLKRXYESMPXMZ-UHFFFAOYSA-N
XLogP4.81
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanylethyl)pyridin-2-amine
CID 102083702
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
N-(4-methylsulfanylbutyl)pyridin-2-amine
CID 115637469
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115637438
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
N-(5-chloropentyl)pyridin-2-amine
CID 107320546
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
CID 156839618
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
4-bromo-3-methyl-N-(3-methylsulfonylpropyl)-2-nitroaniline
CID 169261456

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide?
The IUPAC name of 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide (CID 167953169) is 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide?
The canonical SMILES for 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide is Cc1c(S(=O)(=O)NCCCCNc2ccccn2)ccc(NCCSCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide?
The InChIKey is JXLKRXYESMPXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-20-23(36(33,34)29-16-8-7-15-28-24-11-5-6-14-27-24)13-12-22(25(20)30(31)32)26-17-18-35-19-21-9-3-2-4-10-21/h2-6,9-14,26,29H,7-8,15-19H2,1H3,(H,27,28).
What are the key properties of 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide?
4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide has a molecular weight of 529.69 g/mol, XLogP of 4.81, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethylamino)-2-methyl-3-nitro-N-[4-(pyridin-2-ylamino)butyl]benzenesulfonamide is sourced from PubChem (CID 167953169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).