N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide

C25H29N3O3S2 — CID 53101357

IUPACN-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
SMILESCN(CCCNC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O3S2/c1-27(22-8-3-2-4-9-22)17-7-16-26-25(29)21-12-10-20(11-13-21)23-14-15-24(32-23)33(30,31)28-18-5-6-19-28/h2-4,8-15H,5-7,16-19H2,1H3,(H,26,29)
InChIKeyHANCKHNCAKXTEV-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.46
Rot. Bonds9

About N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide

N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide (PubChem CID 53101357) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
PubChem CID53101357
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC NameN-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
SMILESCN(CCCNC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O3S2/c1-27(22-8-3-2-4-9-22)17-7-16-26-25(29)21-12-10-20(11-13-21)23-14-15-24(32-23)33(30,31)28-18-5-6-19-28/h2-4,8-15H,5-7,16-19H2,1H3,(H,26,29)
InChIKeyHANCKHNCAKXTEV-UHFFFAOYSA-N
XLogP4.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
N-propan-2-yl-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101331
N-(2-methylphenyl)-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101340
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
N-[(4-chlorophenyl)methyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101368
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-(5-morpholin-4-ylsulfonylthiophen-2-yl)benzamide
CID 95082114
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
N-cyclohexyl-N-methyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101399
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide (CID 53101357) is N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide is CN(CCCNC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)cc1)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The InChIKey is HANCKHNCAKXTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-27(22-8-3-2-4-9-22)17-7-16-26-25(29)21-12-10-20(11-13-21)23-14-15-24(32-23)33(30,31)28-18-5-6-19-28/h2-4,8-15H,5-7,16-19H2,1H3,(H,26,29).
What are the key properties of N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide has a molecular weight of 483.66 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide is sourced from PubChem (CID 53101357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).