(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide

C26H35N5O5S — CID 11272528

IUPAC(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)CCCC)c2cc(OCC)c3oc(CN(C)C)cc3c2)cc1
InChIInChI=1S/C26H35N5O5S/c1-5-7-12-37(33,34)30-26(32)23(29-20-10-8-17(9-11-20)25(27)28)18-13-19-14-21(16-31(3)4)36-24(19)22(15-18)35-6-2/h8-11,13-15,23,29H,5-7,12,16H2,1-4H3,(H3,27,28)(H,30,32)/t23-/m1/s1
InChIKeyRNVLXJWSHCERCC-HSZRJFAPSA-N
MW529.66 g/mol
LogP3.58
Rot. Bonds13

About (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide

(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide (PubChem CID 11272528) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide
PubChem CID11272528
Molecular FormulaC26H35N5O5S
Molecular Weight529.66 g/mol
Exact Mass529.24
IUPAC Name(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)CCCC)c2cc(OCC)c3oc(CN(C)C)cc3c2)cc1
InChIInChI=1S/C26H35N5O5S/c1-5-7-12-37(33,34)30-26(32)23(29-20-10-8-17(9-11-20)25(27)28)18-13-19-14-21(16-31(3)4)36-24(19)22(15-18)35-6-2/h8-11,13-15,23,29H,5-7,12,16H2,1-4H3,(H3,27,28)(H,30,32)/t23-/m1/s1
InChIKeyRNVLXJWSHCERCC-HSZRJFAPSA-N
XLogP3.58
TPSA150.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(2R)-N-(4-aminophenyl)sulfonyl-2-(4-carbamimidoylanilino)-2-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]acetamide
CID 142979095
2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-(dimethylsulfamoyl)acetamide;2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)-N-sulfamoylacetamide
CID 159264690
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
4-[[2-[2-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoyl]hydrazinyl]-1-[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 89346427
4-[[1-[4,5-diethoxy-2-(methanesulfonamido)phenyl]-2-(propylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 69471662
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
CID 142650046
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide
CID 142979019

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide?
The IUPAC name of (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide (CID 11272528) is (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide?
The canonical SMILES for (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)NS(=O)(=O)CCCC)c2cc(OCC)c3oc(CN(C)C)cc3c2)cc1.
What is the InChIKey of (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide?
The InChIKey is RNVLXJWSHCERCC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-5-7-12-37(33,34)30-26(32)23(29-20-10-8-17(9-11-20)25(27)28)18-13-19-14-21(16-31(3)4)36-24(19)22(15-18)35-6-2/h8-11,13-15,23,29H,5-7,12,16H2,1-4H3,(H3,27,28)(H,30,32)/t23-/m1/s1.
What are the key properties of (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide?
(2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide has a molecular weight of 529.66 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butylsulfonyl-2-(4-carbamimidoylanilino)-2-[2-[(dimethylamino)methyl]-7-ethoxy-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 11272528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).