(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C19H17Cl3N2O7 — CID 118753093

IUPAC(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17Cl3N2O7/c20-8-1-3-9(4-2-8)23-19(30)24(10-5-6-11(21)12(22)7-10)17-15(27)13(25)14(26)16(31-17)18(28)29/h1-7,13-17,25-27H,(H,23,30)(H,28,29)/t13-,14-,15+,16-,17?/m0/s1
InChIKeyIWDQKYQKASVMAH-CLYSKQOPSA-N
MW491.71 g/mol
LogP2.58
Rot. Bonds4

About (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118753093) has the molecular formula C19H17Cl3N2O7 and a molecular weight of 491.71 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118753093
Molecular FormulaC19H17Cl3N2O7
Molecular Weight491.71 g/mol
Exact Mass490.01
IUPAC Name(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H17Cl3N2O7/c20-8-1-3-9(4-2-8)23-19(30)24(10-5-6-11(21)12(22)7-10)17-15(27)13(25)14(26)16(31-17)18(28)29/h1-7,13-17,25-27H,(H,23,30)(H,28,29)/t13-,14-,15+,16-,17?/m0/s1
InChIKeyIWDQKYQKASVMAH-CLYSKQOPSA-N
XLogP2.58
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R,6R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 6455434
N-(4-chloroanilino)-N-(3,4-dichlorophenyl)formamide
CID 87864871
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
3-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-1-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)urea
CID 142449779
1-amino-3-(4-chlorophenyl)-1-phenylurea
CID 174468778
2-(4-chloroanilino)-N-(3,4-dichlorophenyl)acetamide
CID 54810250
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
2-(N-acetyl-3,4-dichloroanilino)-N-phenylacetamide
CID 113179470
N-(1,3-benzoxazol-5-yl)-N-[(3,4-dichlorophenyl)carbamoyl]formamide
CID 87890391
3-(4-chlorophenyl)-1-[(1R,2S)-2-hydroxycyclohexyl]-1-methylurea
CID 95706051

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118753093) is (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IWDQKYQKASVMAH-CLYSKQOPSA-N. The full InChI is InChI=1S/C19H17Cl3N2O7/c20-8-1-3-9(4-2-8)23-19(30)24(10-5-6-11(21)12(22)7-10)17-15(27)13(25)14(26)16(31-17)18(28)29/h1-7,13-17,25-27H,(H,23,30)(H,28,29)/t13-,14-,15+,16-,17?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 491.71 g/mol, XLogP of 2.58, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3,4-dichloro-N-[(4-chlorophenyl)carbamoyl]anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118753093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).