2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide

C30H31N5O8S4 — CID 175359559

IUPAC2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)O)S(=O)(=O)c3ccc(OSCCN=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H31N5O8S4/c1-42-21-6-10-23(11-7-21)46(38,39)34(18-29(31)36)27-14-15-28(26-5-3-2-4-25(26)27)35(19-30(32)37)47(40,41)24-12-8-22(9-13-24)43-45-17-16-33-20-44/h2-15,30,37H,16-19,32H2,1H3,(H2,31,36)
InChIKeySRJMYVXCLRIZKB-UHFFFAOYSA-N
MW717.87 g/mol
LogP3.13
Rot. Bonds16

About 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide

2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide (PubChem CID 175359559) has the molecular formula C30H31N5O8S4 and a molecular weight of 717.87 g/mol. Its IUPAC name is 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
PubChem CID175359559
Molecular FormulaC30H31N5O8S4
Molecular Weight717.87 g/mol
Exact Mass717.11
IUPAC Name2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)O)S(=O)(=O)c3ccc(OSCCN=C=S)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H31N5O8S4/c1-42-21-6-10-23(11-7-21)46(38,39)34(18-29(31)36)27-14-15-28(26-5-3-2-4-25(26)27)35(19-30(32)37)47(40,41)24-12-8-22(9-13-24)43-45-17-16-33-20-44/h2-15,30,37H,16-19,32H2,1H3,(H2,31,36)
InChIKeySRJMYVXCLRIZKB-UHFFFAOYSA-N
XLogP3.13
TPSA194.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-amino-2-oxoethyl)-[4-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethylsulfanyl]phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide
CID 164615618
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
CID 175679074
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpyrazin-1-yl)acetamide
CID 164513526
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 139894958
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
2-(N-(4-bromophenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 50895197
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
CID 155547540
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The IUPAC name of 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide (CID 175359559) is 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide.
What is the SMILES notation for 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The canonical SMILES for 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)O)S(=O)(=O)c3ccc(OSCCN=C=S)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
The InChIKey is SRJMYVXCLRIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O8S4/c1-42-21-6-10-23(11-7-21)46(38,39)34(18-29(31)36)27-14-15-28(26-5-3-2-4-25(26)27)35(19-30(32)37)47(40,41)24-12-8-22(9-13-24)43-45-17-16-33-20-44/h2-15,30,37H,16-19,32H2,1H3,(H2,31,36).
What are the key properties of 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide?
2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide has a molecular weight of 717.87 g/mol, XLogP of 3.13, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-2-hydroxyethyl)-[4-(2-isothiocyanatoethylsulfanyloxy)phenyl]sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 175359559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).