N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C21H25N3O5S2 — CID 29304903

IUPACN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S2/c1-14(2)10-11-30-20-9-6-15(12-19(20)24(26)27)21(25)22-17-4-3-5-18(13-17)31(28,29)23-16-7-8-16/h3-6,9,12-14,16,23H,7-8,10-11H2,1-2H3,(H,22,25)
InChIKeyNSPQSWWPPMFKEC-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.43
Rot. Bonds10

About N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 29304903) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID29304903
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S2/c1-14(2)10-11-30-20-9-6-15(12-19(20)24(26)27)21(25)22-17-4-3-5-18(13-17)31(28,29)23-16-7-8-16/h3-6,9,12-14,16,23H,7-8,10-11H2,1-2H3,(H,22,25)
InChIKeyNSPQSWWPPMFKEC-UHFFFAOYSA-N
XLogP4.43
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.43
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

N-cyclopropyl-4-[2-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]hydrazinyl]benzenesulfonamide
CID 56503643
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915
3-(cyclopropylsulfamoyl)-N-(3-propan-2-ylphenyl)benzamide
CID 42236607
N-[3-(cyclopropylsulfamoyl)phenyl]-4-sulfamoylbenzamide
CID 24646340
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766
5-chloro-N-[3-(cyclopropylsulfamoyl)phenyl]-2-nitrobenzamide
CID 25498819
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
N-[3-(cyclopropylsulfamoyl)phenyl]-3-fluorobenzamide
CID 17404523
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 29304903) is N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is NSPQSWWPPMFKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-14(2)10-11-30-20-9-6-15(12-19(20)24(26)27)21(25)22-17-4-3-5-18(13-17)31(28,29)23-16-7-8-16/h3-6,9,12-14,16,23H,7-8,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 463.58 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 29304903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).