(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide

C23H22ClNO5S — CID 135313371

IUPAC(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
SMILESCOc1ccc(Cl)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2
InChIInChI=1S/C23H22ClNO5S/c1-23(2)13-16(20-18(29-3)12-11-17(24)21(20)30-23)22(26)25-31(27,28)19-10-6-8-14-7-4-5-9-15(14)19/h4-12,16H,13H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyAWTDBXIHELWXLS-INIZCTEOSA-N
MW459.95 g/mol
LogP4.65
Rot. Bonds4

About (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide

(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide (PubChem CID 135313371) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
PubChem CID135313371
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Name(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide
SMILESCOc1ccc(Cl)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2
InChIInChI=1S/C23H22ClNO5S/c1-23(2)13-16(20-18(29-3)12-11-17(24)21(20)30-23)22(26)25-31(27,28)19-10-6-8-14-7-4-5-9-15(14)19/h4-12,16H,13H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyAWTDBXIHELWXLS-INIZCTEOSA-N
XLogP4.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The IUPAC name of (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide (CID 135313371) is (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide.
What is the SMILES notation for (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The canonical SMILES for (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide is COc1ccc(Cl)c2c1[C@@H](C(=O)NS(=O)(=O)c1cccc3ccccc13)CC(C)(C)O2.
What is the InChIKey of (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
The InChIKey is AWTDBXIHELWXLS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-23(2)13-16(20-18(29-3)12-11-17(24)21(20)30-23)22(26)25-31(27,28)19-10-6-8-14-7-4-5-9-15(14)19/h4-12,16H,13H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide?
(4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide has a molecular weight of 459.95 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-chloro-5-methoxy-2,2-dimethyl-N-naphthalen-1-ylsulfonyl-3,4-dihydrochromene-4-carboxamide is sourced from PubChem (CID 135313371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).