(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide

C27H29Cl2N3O7S — CID 57411564

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC[C@H]3OC(O)[C@H](NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)[C@@H](O)[C@@H]3O)cccc12
InChIInChI=1S/C27H29Cl2N3O7S/c1-32(2)20-7-3-6-17-16(20)5-4-8-22(17)40(37,38)30-14-21-25(34)26(35)24(27(36)39-21)31-23(33)12-10-15-9-11-18(28)19(29)13-15/h3-13,21,24-27,30,34-36H,14H2,1-2H3,(H,31,33)/b12-10+/t21-,24-,25-,26-,27?/m1/s1
InChIKeyTWSZARNOTFXTBS-RQYAPBHESA-N
MW610.52 g/mol
LogP2.13
Rot. Bonds8

About (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide (PubChem CID 57411564) has the molecular formula C27H29Cl2N3O7S and a molecular weight of 610.52 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
PubChem CID57411564
Molecular FormulaC27H29Cl2N3O7S
Molecular Weight610.52 g/mol
Exact Mass609.11
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC[C@H]3OC(O)[C@H](NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)[C@@H](O)[C@@H]3O)cccc12
InChIInChI=1S/C27H29Cl2N3O7S/c1-32(2)20-7-3-6-17-16(20)5-4-8-22(17)40(37,38)30-14-21-25(34)26(35)24(27(36)39-21)31-23(33)12-10-15-9-11-18(28)19(29)13-15/h3-13,21,24-27,30,34-36H,14H2,1-2H3,(H,31,33)/b12-10+/t21-,24-,25-,26-,27?/m1/s1
InChIKeyTWSZARNOTFXTBS-RQYAPBHESA-N
XLogP2.13
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.52
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 67974534
N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 123260350
(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 127052625
4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496159
5-(dimethylamino)-N-(2-oxoethyl)naphthalene-1-sulfonamide
CID 18702175
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604
5-(dimethylamino)-N-[2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]ethyl]naphthalene-1-sulfonamide
CID 10701782
(E)-3-(3,4-dichlorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368313

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide (CID 57411564) is (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide is CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3OC(O)[C@H](NC(=O)/C=C/c4ccc(Cl)c(Cl)c4)[C@@H](O)[C@@H]3O)cccc12.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?
The InChIKey is TWSZARNOTFXTBS-RQYAPBHESA-N. The full InChI is InChI=1S/C27H29Cl2N3O7S/c1-32(2)20-7-3-6-17-16(20)5-4-8-22(17)40(37,38)30-14-21-25(34)26(35)24(27(36)39-21)31-23(33)12-10-15-9-11-18(28)19(29)13-15/h3-13,21,24-27,30,34-36H,14H2,1-2H3,(H,31,33)/b12-10+/t21-,24-,25-,26-,27?/m1/s1.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide has a molecular weight of 610.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide is sourced from PubChem (CID 57411564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).