1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea

C17H18ClN3O5S2 — CID 11597444

IUPAC1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S2/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)6-9-14(15)27-13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H2,19,20,22)
InChIKeyDTHMAIBRMAAIJG-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.19
Rot. Bonds5

About 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea (PubChem CID 11597444) has the molecular formula C17H18ClN3O5S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
PubChem CID11597444
Molecular FormulaC17H18ClN3O5S2
Molecular Weight443.93 g/mol
Exact Mass443.04
IUPAC Name1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S2/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)6-9-14(15)27-13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H2,19,20,22)
InChIKeyDTHMAIBRMAAIJG-UHFFFAOYSA-N
XLogP4.19
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
CID 174623314
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
4-chloro-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]phenol
CID 69014427
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 11662163
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010523
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea (CID 11597444) is 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea?
The InChIKey is DTHMAIBRMAAIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S2/c1-17(2,3)19-16(22)20-28(25,26)15-10-12(21(23)24)6-9-14(15)27-13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea has a molecular weight of 443.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 11597444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).