3-nitro-4-(octadecylamino)benzenesulfonyl chloride

C24H41ClN2O4S — CID 4155410

IUPAC3-nitro-4-(octadecylamino)benzenesulfonyl chloride
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H41ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(32(25,30)31)21-24(23)27(28)29/h18-19,21,26H,2-17,20H2,1H3
InChIKeyCJKNQFZIIDDJKQ-UHFFFAOYSA-N
MW489.12 g/mol
LogP8.20
Rot. Bonds20

About 3-nitro-4-(octadecylamino)benzenesulfonyl chloride

3-nitro-4-(octadecylamino)benzenesulfonyl chloride (PubChem CID 4155410) has the molecular formula C24H41ClN2O4S and a molecular weight of 489.12 g/mol. Its IUPAC name is 3-nitro-4-(octadecylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-nitro-4-(octadecylamino)benzenesulfonyl chloride
PubChem CID4155410
Molecular FormulaC24H41ClN2O4S
Molecular Weight489.12 g/mol
Exact Mass488.25
IUPAC Name3-nitro-4-(octadecylamino)benzenesulfonyl chloride
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H41ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(32(25,30)31)21-24(23)27(28)29/h18-19,21,26H,2-17,20H2,1H3
InChIKeyCJKNQFZIIDDJKQ-UHFFFAOYSA-N
XLogP8.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.12
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
5-chloro-N-hexyl-2-nitroaniline
CID 43685977

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(octadecylamino)benzenesulfonyl chloride?
The IUPAC name of 3-nitro-4-(octadecylamino)benzenesulfonyl chloride (CID 4155410) is 3-nitro-4-(octadecylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-nitro-4-(octadecylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-nitro-4-(octadecylamino)benzenesulfonyl chloride is CCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(octadecylamino)benzenesulfonyl chloride?
The InChIKey is CJKNQFZIIDDJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41ClN2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(32(25,30)31)21-24(23)27(28)29/h18-19,21,26H,2-17,20H2,1H3.
What are the key properties of 3-nitro-4-(octadecylamino)benzenesulfonyl chloride?
3-nitro-4-(octadecylamino)benzenesulfonyl chloride has a molecular weight of 489.12 g/mol, XLogP of 8.20, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(octadecylamino)benzenesulfonyl chloride is sourced from PubChem (CID 4155410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).