3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide

C33H38N6O6S2 — CID 56603750

IUPAC3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CNc2ccc(OCCCCCOc3ccc(CNS(=O)(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1
InChIInChI=1S/C33H38N6O6S2/c34-32(35)25-6-4-8-30(20-25)46(40,41)23-38-27-12-16-29(17-13-27)45-19-3-1-2-18-44-28-14-10-24(11-15-28)22-39-47(42,43)31-9-5-7-26(21-31)33(36)37/h4-17,20-21,38-39H,1-3,18-19,22-23H2,(H3,34,35)(H3,36,37)
InChIKeyVYMJOZRWSKPFHN-UHFFFAOYSA-N
MW678.84 g/mol
LogP4.20
Rot. Bonds18

About 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide

3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide (PubChem CID 56603750) has the molecular formula C33H38N6O6S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide
PubChem CID56603750
Molecular FormulaC33H38N6O6S2
Molecular Weight678.84 g/mol
Exact Mass678.23
IUPAC Name3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(S(=O)(=O)CNc2ccc(OCCCCCOc3ccc(CNS(=O)(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1
InChIInChI=1S/C33H38N6O6S2/c34-32(35)25-6-4-8-30(20-25)46(40,41)23-38-27-12-16-29(17-13-27)45-19-3-1-2-18-44-28-14-10-24(11-15-28)22-39-47(42,43)31-9-5-7-26(21-31)33(36)37/h4-17,20-21,38-39H,1-3,18-19,22-23H2,(H3,34,35)(H3,36,37)
InChIKeyVYMJOZRWSKPFHN-UHFFFAOYSA-N
XLogP4.20
TPSA210.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methylsulfamoyl]benzenecarboximidamide;hydrochloride
CID 71456775
4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
CID 22002072
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
1-[4-[3-(3-carbamimidoylphenoxy)propoxy]phenyl]-3-phenylurea
CID 100961082
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
3-[(3-methoxyphenyl)sulfamoyl]benzenecarboximidamide
CID 71454986
4-[(3-carbamimidoylphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]butanamide;hydrochloride
CID 71462164
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
N-[(4-carbamimidoylphenyl)methyl]-3-[(3-carbamimidoylphenyl)sulfonylamino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 71477981
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide?
The IUPAC name of 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide (CID 56603750) is 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(S(=O)(=O)CNc2ccc(OCCCCCOc3ccc(CNS(=O)(=O)c4cccc(/C(N)=N/[H])c4)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide?
The InChIKey is VYMJOZRWSKPFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S2/c34-32(35)25-6-4-8-30(20-25)46(40,41)23-38-27-12-16-29(17-13-27)45-19-3-1-2-18-44-28-14-10-24(11-15-28)22-39-47(42,43)31-9-5-7-26(21-31)33(36)37/h4-17,20-21,38-39H,1-3,18-19,22-23H2,(H3,34,35)(H3,36,37).
What are the key properties of 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide?
3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide has a molecular weight of 678.84 g/mol, XLogP of 4.20, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[4-[[(3-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]anilino]methylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 56603750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).