N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H25N5O4S2 — CID 18382304

IUPACN-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C24H25N5O4S2/c25-22(26)17-6-8-19(9-7-17)24(31)28-12-14-29(15-13-28)35(32,33)21-11-10-20(34-21)16-27-23(30)18-4-2-1-3-5-18/h1-11H,12-16H2,(H3,25,26)(H,27,30)
InChIKeyLHHYEVVOJBOPBH-UHFFFAOYSA-N
MW511.63 g/mol
LogP2.11
Rot. Bonds7

About N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 18382304) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID18382304
Molecular FormulaC24H25N5O4S2
Molecular Weight511.63 g/mol
Exact Mass511.13
IUPAC NameN-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C24H25N5O4S2/c25-22(26)17-6-8-19(9-7-17)24(31)28-12-14-29(15-13-28)35(32,33)21-11-10-20(34-21)16-27-23(30)18-4-2-1-3-5-18/h1-11H,12-16H2,(H3,25,26)(H,27,30)
InChIKeyLHHYEVVOJBOPBH-UHFFFAOYSA-N
XLogP2.11
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[[5-[4-(oxolane-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 2815642
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
N-[[5-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 152529035
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
N-[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 46564070
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
4-chloro-N-[[5-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159650638

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 18382304) is N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is [H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)CC2)cc1.
What is the InChIKey of N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is LHHYEVVOJBOPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c25-22(26)17-6-8-19(9-7-17)24(31)28-12-14-29(15-13-28)35(32,33)21-11-10-20(34-21)16-27-23(30)18-4-2-1-3-5-18/h1-11H,12-16H2,(H3,25,26)(H,27,30).
What are the key properties of N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 511.63 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(4-carbamimidoylbenzoyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 18382304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).